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Chemical ID: 6445856

COc1ccc(cc1)C(=O)Oc2cc(ccc2OC)C=NNC(=O)c3cccc4c3cccc4

Chemical ID:

6445856

Name [?]:

[2-methoxy-5-(1-naphthylcarbonylaminoiminomethyl)phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2cc(ccc2OC)C=NNC(=O)c3cccc4c3cccc4

InChi [?]:

InChI=1/C27H22N2O5/c1-32-21-13-11-20(12-14-21)27(31)34-25-16-18(10-15-24(25)33-2)17-28-29-26(30)23-9-5-7-19-6-3-4-8-22(19)23/h3-17H,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,19,33,32,27,34,28,31,26,15,5,7,4,8,16,13,20,14,29,6,3,30,25,17,12,23,9,21,22,24,10,2,18,11/E:(11,12)(13,14)/rA:34nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.9498
Area:	694.975
Solvation:	-6.42458
Coulombic:	-56.1255

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.474
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.32
LogP (Chemaxon):	4.97

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