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Chemical ID: 4653083
Chemical ID:
4653083
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H27N3O5/c1-4-25(5-2)14-15-26-21(17-10-12-19(13-11-17)27(31)32)20(23(29)24(26)30)22(28)18-8-6-16(3)7-9-18/h6-13,21,29H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,23,2,4,19,21,18,22,25,29,26,28,6,7,20,24,17,27,10,9,15,11,12,3,8,30,16,14,13,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:27.5/rA:32cCCNCCCCNCCCCOOCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.22052 |
Area: | 676.942 |
Solvation: | -9.70304 |
Coulombic: | -60.3773 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.1 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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