3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one

C18H15NO3 — CID 135485030

IUPAC3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(C)c(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H15NO3/c1-11-7-8-12(2)15(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+
InChIKeyXCIQMZIOUFIZIT-VXLYETTFSA-N
MW293.32 g/mol
LogP3.87
Rot. Bonds2

About 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one

3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485030) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485030
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCc1ccc(C)c(/N=C/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H15NO3/c1-11-7-8-12(2)15(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+
InChIKeyXCIQMZIOUFIZIT-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485030) is 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one is Cc1ccc(C)c(/N=C/c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is XCIQMZIOUFIZIT-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-7-8-12(2)15(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-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(2,5-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-[(2,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).