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Chemical ID: 6627785

COc1cc(ccc1OC(=O)c2ccc(c(c2)Cl)Cl)C=NNC(=O)c3ccccc3

Chemical ID:

6627785

Name [?]:

[4-(benzamidoiminomethyl)-2-methoxy-phenyl] 3,4-dichlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(c(c2)Cl)Cl)C=NNC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H16Cl2N2O4/c1-29-20-11-14(13-25-26-21(27)15-5-3-2-4-6-15)7-10-19(20)30-22(28)16-8-9-17(23)18(24)12-16/h2-13H,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,26,30,6,13,14,7,4,17,20,5,25,12,15,16,8,3,23,10,19,18,21,22,24,11,2,9/E:(3,4)(5,6)/rA:30nCOCCCCCCOCOCCCCCCClClCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s15;s5;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆Cl₂N₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4213
Area:	660.833
Solvation:	-5.09947
Coulombic:	-48.9159

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.279
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.39
LogP (Chemaxon):	5.26

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

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

Chemical Mix	Source	External ID	Descriptor	Value