4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H18FNO3 — CID 175377150

IUPAC4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1
InChIInChI=1S/C19H18FNO3/c20-18-14-17(15-9-11-21(12-10-15)19(23)24)8-7-16(18)6-4-2-1-3-5-13-22/h7-9,14,22H,3,5,10-13H2,(H,23,24)
InChIKeyQWLWMKWUKYKJMI-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.72
Rot. Bonds3

About 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175377150) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175377150
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1
InChIInChI=1S/C19H18FNO3/c20-18-14-17(15-9-11-21(12-10-15)19(23)24)8-7-16(18)6-4-2-1-3-5-13-22/h7-9,14,22H,3,5,10-13H2,(H,23,24)
InChIKeyQWLWMKWUKYKJMI-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362389
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22397819
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620
4-[3-(2-methylpropyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223721
4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67083188
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362461
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
4-[5-(3,4-difluorobenzoyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175002144
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
CID 9203305

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175377150) is 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1.
What is the InChIKey of 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is QWLWMKWUKYKJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-18-14-17(15-9-11-21(12-10-15)19(23)24)8-7-16(18)6-4-2-1-3-5-13-22/h7-9,14,22H,3,5,10-13H2,(H,23,24).
What are the key properties of 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175377150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).