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Chemical ID: 4126303

CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])Cc4cccnc4)O

Chemical ID:

4126303

Name [?]:

3-hydroxy-4-(3-methyl-4-propoxy-benzoyl)-5-(3-nitrophenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])Cc4cccnc4)O

InChi [?]:

InChI=1/C27H25N3O6/c1-3-12-36-22-10-9-20(13-17(22)2)25(31)23-24(19-7-4-8-21(14-19)30(34)35)29(27(33)26(23)32)16-18-6-5-11-28-15-18/h4-11,13-15,24,32H,3,12,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,22,32,31,21,23,7,6,33,3,9,25,35,29,10,30,20,8,24,5,14,19,12,15,16,34,18,26,13,36,17,27,28,4/E:(34,35)/CRV:30.5/rA:36cCCCOCCCCCCCCOCCCONCCCCCCCN+OO-CCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s18;s29;s30;d31;s32;d33;d30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	7.01496
Area:	738.708
Solvation:	-11.4527
Coulombic:	-66.3851

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.504
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.35
LogP (Chemaxon):	3.04

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