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Chemical ID: 6643973

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6643973

Name [?]:

[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H19ClN2O5/c1-29-21-13-16(7-12-20(21)31-23(28)17-5-3-2-4-6-17)14-25-26-22(27)15-30-19-10-8-18(24)9-11-19/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,6,27,29,26,30,7,4,18,23,5,12,28,25,8,3,21,10,31,19,20,22,11,2,24,9/E:(3,4)(5,6)(8,9)(10,11)/rA:31nCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉ClN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.71805
Area:	690.692
Solvation:	-7.54925
Coulombic:	-54.2664

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.86
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.45
LogP (Chemaxon):	4.51

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