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Chemical ID: 5164513
Chemical ID:
5164513
Name [?]:
4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1,5-dihydropyrrol-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2)O)C(=O)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C22H23NO5/c1-12(2)13-5-7-14(8-6-13)19-18(21(25)22(26)23-19)20(24)15-9-10-16(27-3)17(11-15)28-4/h5-12,19,25H,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,28,26,5,9,6,8,20,21,24,2,4,7,19,22,23,11,10,17,12,13,15,18,16,14,27,25/E:(1,2)(5,6)(7,8)/rA:28cCCCCCCCCCCCCCONOCOCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s12;s11;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05034 |
Area: | 606.25 |
Solvation: | -7.10592 |
Coulombic: | -61.48 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.422 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.02 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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