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Chemical ID: 6647398

COc1ccc(cc1)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

Chemical ID:

6647398

Name [?]:

[1-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4

InChi [?]:

InChI=1/C27H22N2O5/c1-32-21-12-14-22(15-13-21)33-18-26(30)29-28-17-24-23-10-6-5-7-19(23)11-16-25(24)34-27(31)20-8-3-2-4-9-20/h2-17H,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,20,19,21,30,34,18,23,4,8,5,7,24,15,10,22,29,3,6,17,16,25,11,27,14,13,12,28,2,9,26/E:(3,4)(8,9)(12,13)(14,15)/rA:34nCOCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;d16s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0127
Area:	689.872
Solvation:	-7.2341
Coulombic:	-54.6849

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.474
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.36
LogP (Chemaxon):	5.0

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