ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6876169

CCCCc1ccc(cc1)NC(=O)c2ccc(cc2)OCC(=O)Nc3cc(ccc3C)C

Chemical ID:

6876169

Name [?]:

N-(4-butylphenyl)-4-[(2,5-dimethylphenyl)carbamoylmethoxy]benzamide

SMILES [?]:

CCCCc1ccc(cc1)NC(=O)c2ccc(cc2)OCC(=O)Nc3cc(ccc3C)C

InChi [?]:

InChI=1/C27H30N2O3/c1-4-5-6-21-9-13-23(14-10-21)28-27(31)22-11-15-24(16-12-22)32-18-26(30)29-25-17-19(2)7-8-20(25)3/h7-17H,4-6,18H2,1-3H3,(H,28,31)(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,32,31,2,3,4,28,29,6,10,15,19,7,9,16,18,26,21,27,30,5,14,8,17,25,22,12,11,24,23,13,20/E:(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCCNCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₃
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9083
Area:	723.301
Solvation:	-5.17422
Coulombic:	-51.2675

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.539
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.35
LogP (Chemaxon):	5.87

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