2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one

C30H38FNO — CID 123312653

IUPAC2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one
SMILESCCc1cc(-c2cc(CCC(CC(C)C)C(=O)C3=CCC(C)C=N3)ccc2CC)ccc1F
InChIInChI=1S/C30H38FNO/c1-6-23-11-9-22(17-27(23)25-13-14-28(31)24(7-2)18-25)10-12-26(16-20(3)4)30(33)29-15-8-21(5)19-32-29/h9,11,13-15,17-21,26H,6-8,10,12,16H2,1-5H3
InChIKeyVKKYNYLMVCLASQ-UHFFFAOYSA-N
MW447.64 g/mol
LogP7.78
Rot. Bonds10

About 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one

2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one (PubChem CID 123312653) has the molecular formula C30H38FNO and a molecular weight of 447.64 g/mol. Its IUPAC name is 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one.

Molecular Properties

Compound Name2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one
PubChem CID123312653
Molecular FormulaC30H38FNO
Molecular Weight447.64 g/mol
Exact Mass447.29
IUPAC Name2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one
SMILESCCc1cc(-c2cc(CCC(CC(C)C)C(=O)C3=CCC(C)C=N3)ccc2CC)ccc1F
InChIInChI=1S/C30H38FNO/c1-6-23-11-9-22(17-27(23)25-13-14-28(31)24(7-2)18-25)10-12-26(16-20(3)4)30(33)29-15-8-21(5)19-32-29/h9,11,13-15,17-21,26H,6-8,10,12,16H2,1-5H3
InChIKeyVKKYNYLMVCLASQ-UHFFFAOYSA-N
XLogP7.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one?
The IUPAC name of 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one (CID 123312653) is 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one.
What is the SMILES notation for 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one?
The canonical SMILES for 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one is CCc1cc(-c2cc(CCC(CC(C)C)C(=O)C3=CCC(C)C=N3)ccc2CC)ccc1F.
What is the InChIKey of 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one?
The InChIKey is VKKYNYLMVCLASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO/c1-6-23-11-9-22(17-27(23)25-13-14-28(31)24(7-2)18-25)10-12-26(16-20(3)4)30(33)29-15-8-21(5)19-32-29/h9,11,13-15,17-21,26H,6-8,10,12,16H2,1-5H3.
What are the key properties of 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one?
2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one has a molecular weight of 447.64 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-ethyl-3-(3-ethyl-4-fluorophenyl)phenyl]ethyl]-4-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pentan-1-one is sourced from PubChem (CID 123312653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).