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Chemical ID: 4847775
Chemical ID:
4847775
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-nitrophenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O
InChi [?]:
InChI=1/C24H27N3O6/c1-4-15-33-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(10-6-16)27(31)32)26(14-13-25(2)3)24(30)23(20)29/h5-12,21,29H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,32,2,20,24,7,9,21,23,6,10,29,28,3,19,8,22,5,13,18,11,14,15,30,17,25,12,33,16,26,27,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(31,32)/CRV:27.5/rA:33cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;s3;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;s30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.02528 |
Area: | 716.853 |
Solvation: | -10.896 |
Coulombic: | -67.197 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 453.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.52 |
LogP (Chemaxon): | 0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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