4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one

C29H28FNO2 — CID 118637856

IUPAC4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
SMILESCC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1cc(-c3cnc(C)cc3C)ccc1F)O2
InChIInChI=1S/C29H28FNO2/c1-5-6-21(14-20(4)32)22-8-11-28-24(15-22)9-12-29(33-28)25-16-23(7-10-27(25)30)26-17-31-19(3)13-18(26)2/h7-8,10-11,13,15-17,21,29H,9,12,14H2,1-4H3
InChIKeyYTWFQTPCYLNFCU-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.66
Rot. Bonds5

About 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one

4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one (PubChem CID 118637856) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one.

Molecular Properties

Compound Name4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
PubChem CID118637856
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
SMILESCC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1cc(-c3cnc(C)cc3C)ccc1F)O2
InChIInChI=1S/C29H28FNO2/c1-5-6-21(14-20(4)32)22-8-11-28-24(15-22)9-12-29(33-28)25-16-23(7-10-27(25)30)26-17-31-19(3)13-18(26)2/h7-8,10-11,13,15-17,21,29H,9,12,14H2,1-4H3
InChIKeyYTWFQTPCYLNFCU-UHFFFAOYSA-N
XLogP6.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The IUPAC name of 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one (CID 118637856) is 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one.
What is the SMILES notation for 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The canonical SMILES for 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one is CC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1cc(-c3cnc(C)cc3C)ccc1F)O2.
What is the InChIKey of 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The InChIKey is YTWFQTPCYLNFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-5-6-21(14-20(4)32)22-8-11-28-24(15-22)9-12-29(33-28)25-16-23(7-10-27(25)30)26-17-31-19(3)13-18(26)2/h7-8,10-11,13,15-17,21,29H,9,12,14H2,1-4H3.
What are the key properties of 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one has a molecular weight of 441.55 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4,6-dimethyl-3-pyridinyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one is sourced from PubChem (CID 118637856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).