3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one

C18H15NO3 — CID 135485029

IUPAC3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)c(C)c1
InChIInChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,20H,1-2H3/b19-10+
InChIKeyUKDGDWZNERCVLM-VXLYETTFSA-N
MW293.32 g/mol
LogP3.87
Rot. Bonds2

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

3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485029) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485029
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)c(C)c1
InChIInChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,20H,1-2H3/b19-10+
InChIKeyUKDGDWZNERCVLM-VXLYETTFSA-N
XLogP3.87
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.87
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
(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-{[(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
3-[1-(3-Fluoro-4-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485045
2H-Chromen-2-one, 4-trifluoromethyl-7-(2-hydroxybenzylidenamino)-
CID 630507
6-Benzylideneamino-2h-chromen-2-one
CID 15270569
(3E)-3-[[(4-methoxyphenyl)amino]methylidene]chroman-2,4-dione
CID 135420967
(3Z)-3-{[(4-methylphenyl)amino]methylidene}-2H-chromene-2,4(3H)-dione
CID 135454250

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485029) is 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one is Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is UKDGDWZNERCVLM-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,20H,1-2H3/b19-10+.
What are the key properties of 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 293.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).