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Chemical ID: 6644252

COc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6644252

Name [?]:

[4-[[2-(2-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

COc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,6,4,7,17,21,26,30,27,29,18,20,15,10,16,25,28,19,3,8,11,23,31,14,13,12,24,2,9,22/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;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:	8.78941
Area:	695.723
Solvation:	-8.60366
Coulombic:	-53.1479

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