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Chemical ID: 4404789
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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Experimental Annotations
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Descriptor Annotations
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