Chemical ID: 5667072

CCCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3F
Chemical ID:
5667072
Name [?]:
1-butyl-4-[(4-chlorophenyl)-hydroxy-methylene]-5-(2-fluorophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CCCCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3F
InChi [?]:
InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,25H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,23,24,22,25,10,14,11,13,4,9,12,21,26,7,6,8,17,19,15,27,5,16,18,20/E:(8,9)(10,11)/rA:27cCCCCNCCCCCCCCCClOCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s8;s7;d17;s5s17;d19;s6;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClFNO3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.1628
Area:556.335
Solvation:-3.74557
Coulombic:-50.1388
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:387.832
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.69
LogP (Chemaxon):3.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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