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Chemical ID: 6445700

COc1ccc(cc1)C(=O)Oc2ccccc2C=NNC(=O)COc3ccc(cc3)Cl

Chemical ID:

6445700

Name [?]:

[2-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccccc2C=NNC(=O)COc3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,5,7,27,29,4,8,26,30,18,23,6,17,28,3,25,12,21,9,31,19,20,22,10,2,24,11/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;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:	10.0623
Area:	688.86
Solvation:	-7.15918
Coulombic:	-54.116

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:	5.71
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