3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one

C18H13NO4 — CID 135485026

IUPAC3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCC(=O)c1cccc(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(21)14-7-2-3-8-16(14)23-18(15)22/h2-10,21H,1H3/b19-10+
InChIKeyCFWYUOSLXYFBAA-VXLYETTFSA-N
MW307.31 g/mol
LogP3.45
Rot. Bonds3

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

3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485026) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485026
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCC(=O)c1cccc(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(21)14-7-2-3-8-16(14)23-18(15)22/h2-10,21H,1H3/b19-10+
InChIKeyCFWYUOSLXYFBAA-VXLYETTFSA-N
XLogP3.45
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl benzo[b][1,4]benzoxazepine-1-carboxylate
CID 42635523
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 5291337
ethyl 4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzoate
CID 135417167
Alpha-(3-acetylphenylimino)-O-cresol
CID 272275
3-{[(3,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
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-(3-Fluoro-4-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485045
4-(2-Methoxybenzylideneamino)benzoic acid
CID 961439

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485026) is 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one is CC(=O)c1cccc(/N=C/c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is CFWYUOSLXYFBAA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(21)14-7-2-3-8-16(14)23-18(15)22/h2-10,21H,1H3/b19-10+.
What are the key properties of 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).