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Chemical ID: 4573058
Chemical ID:
4573058
Name [?]:
3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-4-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonyl]-5H-pyrrol-2-one
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(C)C)CCOC)O
InChi [?]:
InChI=1/C26H29NO5/c1-15(2)17-5-7-18(8-6-17)23-22(25(29)26(30)27(23)11-12-31-4)24(28)19-9-10-21-20(14-19)13-16(3)32-21/h5-10,14-16,23,29H,11-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:26,27,1,31,21,23,20,24,7,8,28,29,3,5,25,2,22,19,6,4,9,13,18,11,14,15,17,12,32,16,30,10/E:(1,2)(5,6)(7,8)/rA:32cCCCCCCCCCOCOCCCONCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s17;s28;s29;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.26 |
Area: | 674.937 |
Solvation: | -5.61346 |
Coulombic: | -59.5863 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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