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Chemical ID: 5275900
Chemical ID:
5275900
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CCOC)O
InChi [?]:
InChI=1/C26H31NO8/c1-15(2)35-18-9-7-16(8-10-18)23(28)21-22(27(11-12-31-3)26(30)24(21)29)17-13-19(32-4)25(34-6)20(14-17)33-5/h7-10,13-15,22,29H,11-12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,34,26,30,28,7,9,6,10,31,32,24,20,2,8,19,5,23,21,13,18,11,14,22,15,17,12,35,16,33,25,29,27,4/E:(1,2)(4,5)(7,8)(9,10)(13,14)(19,20)(32,33)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCOCOCOCCCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s21;s29;s17;s31;s32;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.56556 |
Area: | 719.009 |
Solvation: | -10.4097 |
Coulombic: | -78.852 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 485.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.15 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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