1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one

C36H31F3O4 — CID 58025781

IUPAC1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(COc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)c1
InChIInChI=1S/C36H31F3O4/c1-4-32(40)24-8-5-7-22(15-24)20-43-33-10-6-9-27(36(33)42-3)28-16-25(23-13-11-21(2)12-14-23)17-29(28)35(41)34-30(38)18-26(37)19-31(34)39/h5-15,17-19,28-29H,4,16,20H2,1-3H3
InChIKeyJHMQWWRADIGGRB-UHFFFAOYSA-N
MW584.63 g/mol
LogP8.66
Rot. Bonds10

About 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one

1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one (PubChem CID 58025781) has the molecular formula C36H31F3O4 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one
PubChem CID58025781
Molecular FormulaC36H31F3O4
Molecular Weight584.63 g/mol
Exact Mass584.22
IUPAC Name1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(COc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)c1
InChIInChI=1S/C36H31F3O4/c1-4-32(40)24-8-5-7-22(15-24)20-43-33-10-6-9-27(36(33)42-3)28-16-25(23-13-11-21(2)12-14-23)17-29(28)35(41)34-30(38)18-26(37)19-31(34)39/h5-15,17-19,28-29H,4,16,20H2,1-3H3
InChIKeyJHMQWWRADIGGRB-UHFFFAOYSA-N
XLogP8.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one (CID 58025781) is 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one is CCC(=O)c1cccc(COc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)c1.
What is the InChIKey of 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one?
The InChIKey is JHMQWWRADIGGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O4/c1-4-32(40)24-8-5-7-22(15-24)20-43-33-10-6-9-27(36(33)42-3)28-16-25(23-13-11-21(2)12-14-23)17-29(28)35(41)34-30(38)18-26(37)19-31(34)39/h5-15,17-19,28-29H,4,16,20H2,1-3H3.
What are the key properties of 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one?
1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one has a molecular weight of 584.63 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-methoxy-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenoxy]methyl]phenyl]propan-1-one is sourced from PubChem (CID 58025781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).