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Chemical ID: 4129383

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)COc3ccccc3

Chemical ID:

4129383

Name [?]:

[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 2-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2Cl)C=NNC(=O)COc3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,29,28,30,14,15,27,31,13,16,6,7,4,19,24,5,26,12,17,8,3,22,10,18,20,21,23,11,2,25,9/E:(3,4)(7,8)/rA:31nCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.37816
Area:	677.247
Solvation:	-7.55301
Coulombic:	-54.1331

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

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

Chemical Mix	Source	External ID	Descriptor	Value