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Chemical ID: 6647144

Cc1ccccc1OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

Chemical ID:

6647144

Name [?]:

[1-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

Cc1ccccc1OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

InChi [?]:

InChI=1/C27H22N2O4/c1-19-9-5-8-14-24(19)32-18-26(30)29-28-17-23-22-13-7-6-10-20(22)15-16-25(23)33-27(31)21-11-3-2-4-12-21/h2-17H,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,4,19,18,5,3,20,29,33,17,6,22,23,14,9,2,21,28,16,15,7,24,10,26,13,12,11,27,8,25/E:(3,4)(11,12)/rA:33nCCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7779
Area:	665.912
Solvation:	-5.86991
Coulombic:	-48.6082

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.475
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.67
LogP (Chemaxon):	5.72

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