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Chemical ID: 6434804

COc1cc(ccc1OC(=O)c2ccc3c(c2)OCO3)C=NNC(=O)COc4cccc5c4cccc5

Chemical ID:

6434804

Name [?]:

[2-methoxy-4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] benzo[1,3]dioxole-5-carboxylate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc3c(c2)OCO3)C=NNC(=O)COc4cccc5c4cccc5

InChi [?]:

InChI=1/C28H22N2O7/c1-33-25-13-18(9-11-24(25)37-28(32)20-10-12-23-26(14-20)36-17-35-23)15-29-30-27(31)16-34-22-8-4-6-19-5-2-3-7-21(19)22/h2-15H,16-17H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,36,35,30,37,31,34,29,6,13,7,14,4,17,21,26,19,5,32,12,33,28,15,8,3,16,24,10,22,23,25,11,2,27,20,18,9/rA:37nCOCCCCCCOCOCCCCCCOCOCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s5;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂N₂O₇
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63216
Area:	752.623
Solvation:	-9.1834
Coulombic:	-69.6787

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.484
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.85
LogP (Chemaxon):	4.68

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