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Chemical ID: 4830162
Chemical ID:
4830162
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H24ClNO4/c1-14(2)15-4-6-16(7-5-15)20-19(21(26)17-8-10-18(24)11-9-17)22(27)23(28)25(20)12-13-29-3/h4-11,14,20,27H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,19,5,9,6,8,24,28,25,27,16,17,2,4,7,23,26,11,10,21,12,13,29,15,22,20,14,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCCCCCCONCCOCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s12;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24ClNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4611 |
Area: | 640.686 |
Solvation: | -4.55603 |
Coulombic: | -53.3939 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.894 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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