3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one

C17H12FNO3 — CID 135485045

IUPAC3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1F
InChIInChI=1S/C17H12FNO3/c1-10-6-7-11(8-14(10)18)19-9-13-16(20)12-4-2-3-5-15(12)22-17(13)21/h2-9,20H,1H3/b19-9+
InChIKeyCWTREPYFEWMHMH-DJKKODMXSA-N
MW297.29 g/mol
LogP3.70
Rot. Bonds2

About 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one

3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485045) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485045
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1F
InChIInChI=1S/C17H12FNO3/c1-10-6-7-11(8-14(10)18)19-9-13-16(20)12-4-2-3-5-15(12)22-17(13)21/h2-9,20H,1H3/b19-9+
InChIKeyCWTREPYFEWMHMH-DJKKODMXSA-N
XLogP3.70
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzoate
CID 135417167
4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzenesulfonamide
CID 135439790
(3E)-3-[(3,5-dimethylanilino)methylene]chroman-2,4-quinone
CID 135460522
3-[1-(2-Ethyl-6-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135472686
3-[1-(4-Isopropyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485021
3-[1-(2-Ethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485023
3-[1-(2,4-Dimethyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485029
3-{[(2,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135485030
3-[1-(2,5-Dimethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485031
2H-Chromen-2-one, 4-trifluoromethyl-7-(2-hydroxybenzylidenamino)-
CID 630507
4-(Anisylideneamino)-cinnamic acid
CID 255604
6-[(4-Methoxyphenyl)methylideneamino]chromen-2-one
CID 4551826

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485045) is 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one is Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is CWTREPYFEWMHMH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-10-6-7-11(8-14(10)18)19-9-13-16(20)12-4-2-3-5-15(12)22-17(13)21/h2-9,20H,1H3/b19-9+.
What are the key properties of 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 297.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).