4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid

C28H22F3NO2 — CID 45108146

IUPAC4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H22F3NO2/c1-17(2)13-24(27(33)34)22-15-25(19-9-11-23(12-10-19)28(29,30)31)32-26(16-22)21-8-7-18-5-3-4-6-20(18)14-21/h3-12,14-16,24H,1,13H2,2H3,(H,33,34)
InChIKeyKXYKWMUWBDNHTI-UHFFFAOYSA-N
MW461.48 g/mol
LogP7.72
Rot. Bonds6

About 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid

4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid (PubChem CID 45108146) has the molecular formula C28H22F3NO2 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid
PubChem CID45108146
Molecular FormulaC28H22F3NO2
Molecular Weight461.48 g/mol
Exact Mass461.16
IUPAC Name4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H22F3NO2/c1-17(2)13-24(27(33)34)22-15-25(19-9-11-23(12-10-19)28(29,30)31)32-26(16-22)21-8-7-18-5-3-4-6-20(18)14-21/h3-12,14-16,24H,1,13H2,2H3,(H,33,34)
InChIKeyKXYKWMUWBDNHTI-UHFFFAOYSA-N
XLogP7.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid?
The IUPAC name of 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid (CID 45108146) is 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid.
What is the SMILES notation for 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid?
The canonical SMILES for 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid is C=C(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid?
The InChIKey is KXYKWMUWBDNHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO2/c1-17(2)13-24(27(33)34)22-15-25(19-9-11-23(12-10-19)28(29,30)31)32-26(16-22)21-8-7-18-5-3-4-6-20(18)14-21/h3-12,14-16,24H,1,13H2,2H3,(H,33,34).
What are the key properties of 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid?
4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid has a molecular weight of 461.48 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid is sourced from PubChem (CID 45108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).