[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium

C24H22FNO5P+ — CID 67714754

IUPAC[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
SMILESCC(C)CC(O)(c1ccc2ccccc2n1)C(C#Cc1ccc(F)cc1)(C(=O)O)[P+](=O)O
InChIInChI=1S/C24H21FNO5P/c1-16(2)15-23(29,21-12-9-18-5-3-4-6-20(18)26-21)24(22(27)28,32(30)31)14-13-17-7-10-19(25)11-8-17/h3-12,16,29H,15H2,1-2H3,(H-,27,28,30,31)/p+1
InChIKeyJDFGSIDCJNNEAE-UHFFFAOYSA-O
MW454.41 g/mol
LogP4.22
Rot. Bonds6

About [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium

[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium (PubChem CID 67714754) has the molecular formula C24H22FNO5P+ and a molecular weight of 454.41 g/mol. Its IUPAC name is [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
PubChem CID67714754
Molecular FormulaC24H22FNO5P+
Molecular Weight454.41 g/mol
Exact Mass454.12
IUPAC Name[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
SMILESCC(C)CC(O)(c1ccc2ccccc2n1)C(C#Cc1ccc(F)cc1)(C(=O)O)[P+](=O)O
InChIInChI=1S/C24H21FNO5P/c1-16(2)15-23(29,21-12-9-18-5-3-4-6-20(18)26-21)24(22(27)28,32(30)31)14-13-17-7-10-19(25)11-8-17/h3-12,16,29H,15H2,1-2H3,(H-,27,28,30,31)/p+1
InChIKeyJDFGSIDCJNNEAE-UHFFFAOYSA-O
XLogP4.22
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium
CID 67714717
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium
CID 67715207
4-(4-fluorophenyl)-2,3-dihydroxy-7-methyl-2-phosphoroso-3-quinolin-2-yloct-5-enoic acid
CID 173328220
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67714642
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714658
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67715039
[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714942
1-(4-fluorophenyl)-3,5-dimethylhept-1-yn-3-ol
CID 146003542
dihydroxy(oxo)phosphanium;2-methylquinoline
CID 174867800
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
3-benzyl-4-phenyl-3-quinolin-2-ylbutan-2-one
CID 10406546
1-(4-fluorophenyl)-3-phenyl-4-quinolin-2-ylbutan-1-one
CID 52937193

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium (CID 67714754) is [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium is CC(C)CC(O)(c1ccc2ccccc2n1)C(C#Cc1ccc(F)cc1)(C(=O)O)[P+](=O)O.
What is the InChIKey of [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium?
The InChIKey is JDFGSIDCJNNEAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21FNO5P/c1-16(2)15-23(29,21-12-9-18-5-3-4-6-20(18)26-21)24(22(27)28,32(30)31)14-13-17-7-10-19(25)11-8-17/h3-12,16,29H,15H2,1-2H3,(H-,27,28,30,31)/p+1.
What are the key properties of [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium?
[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium has a molecular weight of 454.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67714754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).