1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid

C25H25FN2O7 — CID 23077636

IUPAC1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
SMILESCOC(Cn1cc(C(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1ccc(F)cc1)OC
InChIInChI=1S/C25H25FN2O7/c1-33-20(34-2)14-28-13-19(25(31)32)22(29)23(35-15-17-6-4-3-5-7-17)21(28)24(30)27-12-16-8-10-18(26)11-9-16/h3-11,13,20H,12,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyYUBGHECPRMCQJH-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.81
Rot. Bonds11

About 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid

1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid (PubChem CID 23077636) has the molecular formula C25H25FN2O7 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
PubChem CID23077636
Molecular FormulaC25H25FN2O7
Molecular Weight484.48 g/mol
Exact Mass484.16
IUPAC Name1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
SMILESCOC(Cn1cc(C(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1ccc(F)cc1)OC
InChIInChI=1S/C25H25FN2O7/c1-33-20(34-2)14-28-13-19(25(31)32)22(29)23(35-15-17-6-4-3-5-7-17)21(28)24(30)27-12-16-8-10-18(26)11-9-16/h3-11,13,20H,12,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyYUBGHECPRMCQJH-UHFFFAOYSA-N
XLogP2.81
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid (CID 23077636) is 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid is COC(Cn1cc(C(=O)O)c(=O)c(OCc2ccccc2)c1C(=O)NCc1ccc(F)cc1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The InChIKey is YUBGHECPRMCQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O7/c1-33-20(34-2)14-28-13-19(25(31)32)22(29)23(35-15-17-6-4-3-5-7-17)21(28)24(30)27-12-16-8-10-18(26)11-9-16/h3-11,13,20H,12,14-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid is sourced from PubChem (CID 23077636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).