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Chemical ID: 4404789

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])Cc4cccnc4)O

Chemical ID:

4404789

Name [?]:

3-hydroxy-4-(4-isopropoxybenzoyl)-5-(4-nitrophenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])Cc4cccnc4)O

InChi [?]:

InChI=1/C26H23N3O6/c1-16(2)35-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(10-6-18)29(33)34)28(26(32)25(22)31)15-17-4-3-13-27-14-17/h3-14,16,23,31H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,31,30,20,24,7,9,21,23,6,10,32,34,28,2,29,19,8,22,5,13,18,11,14,15,33,17,25,12,35,16,26,27,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:29.5/rA:35cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCCCNCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s17;s28;s29;d30;s31;d32;d29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	6.31868
Area:	710.013
Solvation:	-11.4316
Coulombic:	-66.4183

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.477
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.22
LogP (Chemaxon):	2.46

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