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Chemical ID: 6650414

COc1ccc(cc1OCc2ccccc2)C=NNC(=O)CNC(=O)c3cccc(c3)Cl

Chemical ID:

6650414

Name [?]:

N-[(3-benzyloxy-4-methoxy-phenyl)methyleneaminocarbamoylmethyl]-3-chloro-benzamide

SMILES [?]:

COc1ccc(cc1OCc2ccccc2)C=NNC(=O)CNC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C24H22ClN3O4/c1-31-21-11-10-18(12-22(21)32-16-17-6-3-2-4-7-17)14-27-28-23(29)15-26-24(30)19-8-5-9-20(25)13-19/h2-14H,15-16H2,1H3,(H,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,28,12,16,27,29,5,4,7,31,17,22,10,11,6,26,30,3,8,20,24,32,23,18,19,21,25,2,9/E:(3,4)(6,7)/rA:32nCOCCCCCCOCCCCCCCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;w17;s18;s19;d20;s20;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂ClN₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3181
Area:	728.31
Solvation:	-7.88965
Coulombic:	-56.2688

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	451.902
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.06
LogP (Chemaxon):	3.96

Name Annotations

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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