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Chemical ID: 4662103

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN4CCOCC4)O

Chemical ID:

4662103

Name [?]:

3-hydroxy-4-(4-methoxybenzoyl)-1-(3-morpholinopropyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN4CCOCC4)O

InChi [?]:

InChI=1/C25H27N3O7/c1-34-20-9-5-18(6-10-20)23(29)21-22(17-3-7-19(8-4-17)28(32)33)27(25(31)24(21)30)12-2-11-26-13-15-35-16-14-26/h3-10,22,30H,2,11-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,18,22,5,7,19,21,4,8,28,26,30,34,31,33,17,6,20,3,11,16,9,12,13,29,15,23,10,35,14,24,25,2,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(32,33)/CRV:28.5/rA:35cCOCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s26;s27;s28;s29;s30;s31;s32;s29s33;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	5.63161
Area:	734.515
Solvation:	-12.7313
Coulombic:	-73.8921

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	481.498
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.69
LogP (Chemaxon):	-0.45

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