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Chemical ID: 5859443

Cc1cccc(c1)COc2ccc(cc2)C=NNC(=O)C(C(C)C)NC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

5859443

Name [?]:

3,4-dichloro-N-[2-methyl-1-[[4-(m-tolylmethoxy)phenyl]methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

Cc1cccc(c1)COc2ccc(cc2)C=NNC(=O)C(C(C)C)NC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C27H27Cl2N3O3/c1-17(2)25(31-26(33)21-9-12-23(28)24(29)14-21)27(34)32-30-15-19-7-10-22(11-8-19)35-16-20-6-4-5-18(3)13-20/h4-15,17,25H,16H2,1-3H3,(H,31,33)(H,32,34)

InChi Info:

AuxInfo=1/1/N:23,24,1,4,3,5,12,14,29,11,15,30,7,33,16,8,22,2,13,6,28,10,31,32,21,26,19,35,34,17,25,18,27,20,9/E:(1,2)(7,8)(10,11)/rA:35cCCCCCCCCOCCCCCCCNNCOCCCCNCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇Cl₂N₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.857
Area:	767.036
Solvation:	-5.31892
Coulombic:	-51.6341

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	512.427
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	7.65
LogP (Chemaxon):	6.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value