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Chemical ID: 4862651

Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

4862651

Name [?]:

1-(2-dimethylaminoethyl)-3-hydroxy-4-[4-(m-tolylmethoxy)benzoyl]-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

InChI=1/C29H29N3O6/c1-19-6-4-7-20(16-19)18-38-24-12-10-21(11-13-24)27(33)25-26(22-8-5-9-23(17-22)32(36)37)31(15-14-30(2)3)29(35)28(25)34/h4-13,16-17,26,34H,14-15,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,36,37,4,26,3,5,25,27,12,14,11,15,34,33,7,29,8,2,6,13,24,28,10,18,23,16,19,20,35,22,30,17,38,21,31,32,9/E:(2,3)(10,11)(12,13)(36,37)/CRV:32.5/rA:38cCCCCCCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s28;d30;s30;s22;s33;s34;s35;s35;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉N₃O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	8.58531
Area:	794.841
Solvation:	-11.2857
Coulombic:	-68.1392

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.557
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.88
LogP (Chemaxon):	1.57

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