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Chemical ID: 7021228

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cccc4c3cccc4

Chemical ID:

7021228

Name [?]:

[2-methoxy-4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3cccc4c3cccc4

InChi [?]:

InChI=1/C29H26N2O7/c1-34-24-14-12-21(16-27(24)36-3)29(33)38-25-13-11-19(15-26(25)35-2)17-30-31-28(32)18-37-23-10-6-8-20-7-4-5-9-22(20)23/h4-17H,18H2,1-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,21,10,37,36,31,38,32,35,30,16,5,15,4,18,7,22,27,17,33,6,34,29,3,14,19,8,25,11,23,24,26,12,2,20,9,28,13/rA:38nCOCCCCCCOCCOOCCCCCCOCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₇
All Atoms:	64
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	8.73123
Area:	800.951
Solvation:	-11.2926
Coulombic:	-67.2114

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	514.526
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.65
LogP (Chemaxon):	4.49

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