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Chemical ID: 4242019

COc1cc(ccc1NC(=O)c2ccccc2Cl)NC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

4242019

Name [?]:

2-chloro-N-[2-methoxy-4-(4-phenylbenzoyl)amino-phenyl]-benzamide

SMILES [?]:

COc1cc(ccc1NC(=O)c2ccccc2Cl)NC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C27H21ClN2O3/c1-33-25-17-21(15-16-24(25)30-27(32)22-9-5-6-10-23(22)28)29-26(31)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-17H,1H3,(H,29,31)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,14,15,29,33,13,16,24,26,23,27,6,7,4,28,25,22,5,12,17,8,3,20,10,18,19,9,21,11,2/E:(3,4)(7,8)(11,12)(13,14)/rA:33nCOCCCCCCNCOCCCCCCClNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7314
Area:	695.877
Solvation:	-4.66555
Coulombic:	-53.4168

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	456.92
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.02
LogP (Chemaxon):	6.11

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value