1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one

C39H37F3O2 — CID 58025868

IUPAC1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(CCc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2CC)c1
InChIInChI=1S/C39H37F3O2/c1-4-8-37(43)28-11-6-9-25(19-28)15-18-27-10-7-12-32(31(27)5-2)33-20-29(26-16-13-24(3)14-17-26)21-34(33)39(44)38-35(41)22-30(40)23-36(38)42/h6-7,9-14,16-17,19,21-23,33-34H,4-5,8,15,18,20H2,1-3H3
InChIKeyCIFJJGNZIDRDES-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.81
Rot. Bonds11

About 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one

1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one (PubChem CID 58025868) has the molecular formula C39H37F3O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one
PubChem CID58025868
Molecular FormulaC39H37F3O2
Molecular Weight594.72 g/mol
Exact Mass594.27
IUPAC Name1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(CCc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2CC)c1
InChIInChI=1S/C39H37F3O2/c1-4-8-37(43)28-11-6-9-25(19-28)15-18-27-10-7-12-32(31(27)5-2)33-20-29(26-16-13-24(3)14-17-26)21-34(33)39(44)38-35(41)22-30(40)23-36(38)42/h6-7,9-14,16-17,19,21-23,33-34H,4-5,8,15,18,20H2,1-3H3
InChIKeyCIFJJGNZIDRDES-UHFFFAOYSA-N
XLogP9.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one?
The IUPAC name of 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one (CID 58025868) is 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one?
The canonical SMILES for 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one is CCCC(=O)c1cccc(CCc2cccc(C3CC(c4ccc(C)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2CC)c1.
What is the InChIKey of 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one?
The InChIKey is CIFJJGNZIDRDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3O2/c1-4-8-37(43)28-11-6-9-25(19-28)15-18-27-10-7-12-32(31(27)5-2)33-20-29(26-16-13-24(3)14-17-26)21-34(33)39(44)38-35(41)22-30(40)23-36(38)42/h6-7,9-14,16-17,19,21-23,33-34H,4-5,8,15,18,20H2,1-3H3.
What are the key properties of 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one?
1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one has a molecular weight of 594.72 g/mol, XLogP of 9.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-ethyl-3-[4-(4-methylphenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]phenyl]ethyl]phenyl]butan-1-one is sourced from PubChem (CID 58025868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).