2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one

C28H28FNO — CID 91188948

IUPAC2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESCC(C)CCc1ccc(C2=C(C3=CC=NC(c4cccc(F)c4)C3C)C(=O)C=C2)cc1
InChIInChI=1S/C28H28FNO/c1-18(2)7-8-20-9-11-21(12-10-20)25-13-14-26(31)27(25)24-15-16-30-28(19(24)3)22-5-4-6-23(29)17-22/h4-6,9-19,28H,7-8H2,1-3H3
InChIKeySBTZGHJZVVMGAB-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.70
Rot. Bonds6

About 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one

2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 91188948) has the molecular formula C28H28FNO and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID91188948
Molecular FormulaC28H28FNO
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESCC(C)CCc1ccc(C2=C(C3=CC=NC(c4cccc(F)c4)C3C)C(=O)C=C2)cc1
InChIInChI=1S/C28H28FNO/c1-18(2)7-8-20-9-11-21(12-10-20)25-13-14-26(31)27(25)24-15-16-30-28(19(24)3)22-5-4-6-23(29)17-22/h4-6,9-19,28H,7-8H2,1-3H3
InChIKeySBTZGHJZVVMGAB-UHFFFAOYSA-N
XLogP6.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one (CID 91188948) is 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one is CC(C)CCc1ccc(C2=C(C3=CC=NC(c4cccc(F)c4)C3C)C(=O)C=C2)cc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is SBTZGHJZVVMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO/c1-18(2)7-8-20-9-11-21(12-10-20)25-13-14-26(31)27(25)24-15-16-30-28(19(24)3)22-5-4-6-23(29)17-22/h4-6,9-19,28H,7-8H2,1-3H3.
What are the key properties of 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one?
2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 413.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-[4-(3-methylbutyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 91188948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).