N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

C21H20FNO3 — CID 6557653

IUPACN-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H20FNO3/c1-3-14(2)23(13-15-8-10-17(22)11-9-15)20(24)18-12-16-6-4-5-7-19(16)26-21(18)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyBTDGGWHVSLOURY-CQSZACIVSA-N
MW353.39 g/mol
LogP4.37
Rot. Bonds5

About N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 6557653) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID6557653
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC NameN-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H20FNO3/c1-3-14(2)23(13-15-8-10-17(22)11-9-15)20(24)18-12-16-6-4-5-7-19(16)26-21(18)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyBTDGGWHVSLOURY-CQSZACIVSA-N
XLogP4.37
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.37
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

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 1433119
N-[(4-fluorophenyl)methyl]-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1433068
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 86925520
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
CID 46994886
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
N-benzyl-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1432995

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (CID 6557653) is N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is CC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is BTDGGWHVSLOURY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-3-14(2)23(13-15-8-10-17(22)11-9-15)20(24)18-12-16-6-4-5-7-19(16)26-21(18)25/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 353.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6557653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).