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Chemical ID: 7024596
Chemical ID:
7024596
Name [?]:
5-(3-chlorophenyl)-1-(2-furylmethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Cl)Cc4ccco4)O
InChi [?]:
InChI=1/C23H18ClNO5/c1-29-17-9-7-14(8-10-17)21(26)19-20(15-4-2-5-16(24)12-15)25(23(28)22(19)27)13-18-6-3-11-30-18/h2-12,20,27H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,27,18,20,26,5,7,4,8,28,22,24,6,17,21,3,25,11,16,9,12,13,23,15,10,30,14,2,29/E:(7,8)(9,10)/rA:30cCOCCCCCCCOCCCONCCCCCCCClCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;d25;s26;d27;s25s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClNO5 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.28573 |
Area: | 635.936 |
Solvation: | -6.61266 |
Coulombic: | -57.1384 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.845 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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