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Chemical ID: 4127699

Cc1cc(ccc1OC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

4127699

Name [?]:

1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isopropoxy-3-methyl-benzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

InChI=1/C25H29N3O6/c1-15(2)34-20-11-8-18(14-16(20)3)23(29)21-22(17-6-9-19(10-7-17)28(32)33)27(13-12-26(4)5)25(31)24(21)30/h6-11,14-15,22,30H,12-13H2,1-5H3

InChi Info:

AuxInfo=1/0/N:10,11,1,32,33,21,25,5,22,24,6,30,29,3,9,2,20,4,23,7,14,19,12,15,16,31,18,26,13,34,17,27,28,8/E:(1,2)(4,5)(6,7)(9,10)(32,33)/CRV:28.5/rA:34cCCCCCCCOCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s18;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	7.04344
Area:	722.696
Solvation:	-11.024
Coulombic:	-66.5725

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.514
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.84
LogP (Chemaxon):	0.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value