4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one

C19H18FNO3 — CID 9258181

IUPAC4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CNCCc3ccccc3F)cc(=O)oc12
InChIInChI=1S/C19H18FNO3/c1-12-17(22)7-6-15-14(10-18(23)24-19(12)15)11-21-9-8-13-4-2-3-5-16(13)20/h2-7,10,21-22H,8-9,11H2,1H3
InChIKeyBWUUVIICOBWQQF-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.28
Rot. Bonds5

About 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 9258181) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID9258181
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CNCCc3ccccc3F)cc(=O)oc12
InChIInChI=1S/C19H18FNO3/c1-12-17(22)7-6-15-14(10-18(23)24-19(12)15)11-21-9-8-13-4-2-3-5-16(13)20/h2-7,10,21-22H,8-9,11H2,1H3
InChIKeyBWUUVIICOBWQQF-UHFFFAOYSA-N
XLogP3.28
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
CID 9265854
4-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 30776791
4-ethyl-7-[(2-fluorophenyl)methoxy]-8-methylchromen-2-one
CID 881970
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 9258181) is 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CNCCc3ccccc3F)cc(=O)oc12.
What is the InChIKey of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is BWUUVIICOBWQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-12-17(22)7-6-15-14(10-18(23)24-19(12)15)11-21-9-8-13-4-2-3-5-16(13)20/h2-7,10,21-22H,8-9,11H2,1H3.
What are the key properties of 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 327.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 9258181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).