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Chemical ID: 6627655

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4

Chemical ID:

6627655

Name [?]:

[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C31H28N2O6/c1-2-36-29-19-24(13-18-28(29)39-31(35)25-11-7-4-8-12-25)20-32-33-30(34)22-38-27-16-14-26(15-17-27)37-21-23-9-5-3-6-10-23/h3-20H,2,21-22H2,1H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,2,37,16,36,38,15,17,35,39,14,18,7,28,30,27,31,8,5,19,33,24,34,6,13,29,26,9,4,22,11,20,21,23,12,3,32,25,10/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:39nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₈N₂O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8383
Area:	834.817
Solvation:	-9.03212
Coulombic:	-62.8022

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	524.564
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.87
LogP (Chemaxon):	5.86

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