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Chemical ID: 6647240

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3

Chemical ID:

6647240

Name [?]:

[4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,30,31,29,32,14,16,27,5,7,13,17,4,8,26,34,18,23,15,28,6,33,3,12,25,21,9,19,20,22,10,2,24,11/E:(6,7)(9,10)(11,12)(13,14)/rA:34nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.2984
Area:	724.032
Solvation:	-7.80243
Coulombic:	-53.9201

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value