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Chemical ID: 4646138
Chemical ID:
4646138
Name [?]:
1-butyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H27NO6/c1-5-6-13-25-21(16-9-12-18(30-3)19(14-16)31-4)20(23(27)24(25)28)22(26)15-7-10-17(29-2)11-8-15/h7-12,14,21,27H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,31,29,2,3,15,19,23,16,18,24,4,27,14,22,17,25,26,7,6,12,8,9,5,13,11,10,20,30,28/E:(7,8)(10,11)/rA:31cCCCCNCCCCOOCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.76051 |
Area: | 649.445 |
Solvation: | -8.47561 |
Coulombic: | -64.0069 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 425.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.03 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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