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Chemical ID: 4820304
Chemical ID:
4820304
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN4CCOCC4)O
InChi [?]:
InChI=1/C24H25N3O7/c1-33-19-8-4-17(5-9-19)22(28)20-21(16-2-6-18(7-3-16)27(31)32)26(24(30)23(20)29)11-10-25-12-14-34-15-13-25/h2-9,21,29H,10-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,22,5,7,19,21,4,8,27,26,29,33,30,32,17,6,20,3,11,16,9,12,13,28,15,23,10,34,14,24,25,2,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:34cCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCOCCO/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;s28s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.14846 |
Area: | 705.388 |
Solvation: | -12.4862 |
Coulombic: | -74.0891 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 2.34 |
LogP (Chemaxon): | -0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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