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Chemical ID: 6621528

c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Cl

Chemical ID:

6621528

Name [?]:

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

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Cl

InChi [?]:

InChI=1/C29H23ClN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,33,34,3,5,32,35,23,27,24,26,10,14,11,13,21,7,16,22,4,9,12,25,31,36,17,29,37,20,19,18,30,8,15,28/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃ClN₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0172
Area:	799.059
Solvation:	-7.95927
Coulombic:	-55.0664

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	514.956
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.42
LogP (Chemaxon):	6.29

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