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Chemical ID: 7444429

Cc1ccccc1COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)Cc4cc[nH+]cc4)c5cccc(c5)O)[O-]

Chemical ID:

7444429

Name [?]:

[2-(3-hydroxyphenyl)-4,5-dioxo-1-(1H-pyridin-4-ylmethyl)pyrrolidin-3-ylidene]-[4-(o-tolylmethoxy)phenyl]-methanolate

SMILES [?]:

Cc1ccccc1COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)Cc4cc[nH+]cc4)c5cccc(c5)O)[O-]

InChi [?]:

InChI=1/C31H26N2O5/c1-20-5-2-3-6-24(20)19-38-26-11-9-22(10-12-26)29(35)27-28(23-7-4-8-25(34)17-23)33(31(37)30(27)36)18-21-13-15-32-16-14-21/h2-17,28,34-35H,18-19H2,1H3

InChi Info:

AuxInfo=1/1/N:1,4,5,33,3,6,32,34,12,14,11,15,26,30,27,29,36,24,8,2,25,13,31,7,35,10,17,18,16,22,20,28,19,37,38,23,21,9/E:(9,10)(11,12)(13,14)(15,16)/rA:38cCCCCCCCCOCCCCCCCCCNCOCOCCCCN+CCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;s19;d20;s17s20;d22;s19;s24;s25;d26;s27;d28;d25s29;s18;s31;d32;s33;d34;d31s35;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₆N₂O₅
All Atoms:	64
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.2128
Area:	687.634
Solvation:	-60.4037
Coulombic:	-48.6412

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	506.549
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.67
LogP (Chemaxon):	3.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value