ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5856470

CC(C)C(C(=O)NN=Cc1ccc(cc1)OCC(=O)Nc2ccccc2)NC(=O)c3ccccc3Cl

Chemical ID:

5856470

Name [?]:

2-chloro-N-[2-methyl-1-[[4-(phenylcarbamoylmethoxy)phenyl]methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(cc1)OCC(=O)Nc2ccccc2)NC(=O)c3ccccc3Cl

InChi [?]:

InChI=1/C27H27ClN4O4/c1-18(2)25(31-26(34)22-10-6-7-11-23(22)28)27(35)32-29-16-19-12-14-21(15-13-19)36-17-24(33)30-20-8-4-3-5-9-20/h3-16,18,25H,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)

InChi Info:

AuxInfo=1/1/N:1,3,24,23,25,32,33,22,26,31,34,11,15,12,14,9,17,2,10,21,13,30,35,18,4,28,5,36,8,20,27,7,19,29,6,16/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:36cCCCCCONNCCCCCCCOCCONCCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s4;s27;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₄O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0736
Area:	773.661
Solvation:	-7.26788
Coulombic:	-70.1928

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	506.981
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	5.62
LogP (Chemaxon):	4.92

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