ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6335307

CCc1ccccc1NC(=O)c2ccc(cc2)Oc3ccc(cc3)C(=O)Nc4ccccc4CC

Chemical ID:

6335307

Name [?]:

N-(2-ethylphenyl)-4-[4-[(2-ethylphenyl)carbamoyl]phenoxy]-benzamide

SMILES [?]:

CCc1ccccc1NC(=O)c2ccc(cc2)Oc3ccc(cc3)C(=O)Nc4ccccc4CC

InChi [?]:

InChI=1/C30H28N2O3/c1-3-21-9-5-7-11-27(21)31-29(33)23-13-17-25(18-14-23)35-26-19-15-24(16-20-26)30(34)32-28-12-8-6-10-22(28)4-2/h5-20H,3-4H2,1-2H3,(H,31,33)(H,32,34)

InChi Info:

AuxInfo=1/1/N:1,35,2,34,5,31,6,30,4,32,7,29,13,17,21,23,14,16,20,24,3,33,12,22,15,19,8,28,10,25,9,27,11,26,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/rA:35nCCCCCCCCNCOCCCCCCOCCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₈N₂O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3718
Area:	732.197
Solvation:	-3.93309
Coulombic:	-53.7446

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.555
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.82
LogP (Chemaxon):	6.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value