tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H26FNO3 — CID 134362389

IUPACtert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1
InChIInChI=1S/C23H26FNO3/c1-23(2,3)28-22(27)25-14-12-18(13-15-25)20-11-10-19(21(24)17-20)9-7-5-4-6-8-16-26/h10-12,17,26H,6,8,13-16H2,1-3H3
InChIKeyWWDARRQXOLBIPO-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134362389) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134362389
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Nametert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1
InChIInChI=1S/C23H26FNO3/c1-23(2,3)28-22(27)25-14-12-18(13-15-25)20-11-10-19(21(24)17-20)9-7-5-4-6-8-16-26/h10-12,17,26H,6,8,13-16H2,1-3H3
InChIKeyWWDARRQXOLBIPO-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175377150
tert-butyl 4-[4-(2,2-dibromoethenyl)-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134362502
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-[4-cyclopropyl-5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665255
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[3-fluoro-4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665462
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134362389) is tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(C#CC#CCCCO)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WWDARRQXOLBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-23(2,3)28-22(27)25-14-12-18(13-15-25)20-11-10-19(21(24)17-20)9-7-5-4-6-8-16-26/h10-12,17,26H,6,8,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-(7-hydroxyhepta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134362389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).