ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5728234

CCOc1ccc(cc1)OCc2ccc(cc2)C(=O)NN=C(C)c3ccc(cc3)C4CCCCC4

Chemical ID:

5728234

Name [?]:

N-[1-(4-cyclohexylphenyl)ethylideneamino]-4-[(4-ethoxyphenoxy)methyl]benzamide

SMILES [?]:

CCOc1ccc(cc1)OCc2ccc(cc2)C(=O)NN=C(C)c3ccc(cc3)C4CCCCC4

InChi [?]:

InChI=1/C30H34N2O3/c1-3-34-28-17-19-29(20-18-28)35-21-23-9-11-27(12-10-23)30(33)32-31-22(2)24-13-15-26(16-14-24)25-7-5-4-6-8-25/h9-20,25H,3-8,21H2,1-2H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,23,2,33,32,34,31,35,13,17,14,16,25,29,26,28,5,9,6,8,11,22,12,24,30,27,15,4,7,18,21,20,19,3,10/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:35nCCOCCCCCCOCCCCCCCCONNCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;w21;s22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₄N₂O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5627
Area:	774.178
Solvation:	-5.79179
Coulombic:	-37.3693

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	470.603
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	8.87
LogP (Chemaxon):	6.37

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