Chemical ID: 7024637

c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Br)c4ccc(cc4)F
Chemical ID:
7024637
Name [?]:
4-(4-bromobenzoyl)-5-(4-fluorophenyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1cc(oc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)Br)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H15BrFNO4/c23-15-7-3-14(4-8-15)20(26)18-19(13-5-9-16(24)10-6-13)25(22(28)21(18)27)12-17-2-1-11-29-17/h1-11,19,27H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,17,21,24,28,18,20,25,27,5,6,23,16,19,26,3,9,8,14,10,11,22,29,7,15,13,12,4/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCOCCNCCCCOOCOCCCCCCBrCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15BrFNO4
All Atoms:44
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:8.08512
Area:571.048
Solvation:-6.19108
Coulombic:-53.5496
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:456.261
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.56
LogP (Chemaxon):3.88

Name Annotations

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Descriptor Annotations

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