N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide

C18H14FNO3 — CID 51198607

IUPACN-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2oc1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO3/c1-2-20(14-9-7-13(19)8-10-14)17(21)15-11-12-5-3-4-6-16(12)23-18(15)22/h3-11H,2H2,1H3
InChIKeyFCNOHQWJAAROCQ-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.60
Rot. Bonds3

About N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide

N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide (PubChem CID 51198607) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
PubChem CID51198607
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC NameN-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2oc1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO3/c1-2-20(14-9-7-13(19)8-10-14)17(21)15-11-12-5-3-4-6-16(12)23-18(15)22/h3-11H,2H2,1H3
InChIKeyFCNOHQWJAAROCQ-UHFFFAOYSA-N
XLogP3.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 6557653
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676
N-(azetidin-3-yl)-N-ethyl-2-oxochromene-3-carboxamide
CID 66182545
N-ethyl-8-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 1259476
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
N-[(4-fluorophenyl)methyl]-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1433068
N-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 1433119

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide (CID 51198607) is N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide is CCN(C(=O)c1cc2ccccc2oc1=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide?
The InChIKey is FCNOHQWJAAROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-2-20(14-9-7-13(19)8-10-14)17(21)15-11-12-5-3-4-6-16(12)23-18(15)22/h3-11H,2H2,1H3.
What are the key properties of N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide?
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide has a molecular weight of 311.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 51198607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).