3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one

C19H17NO3 — CID 135472686

IUPAC3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCCc1cccc(C)c1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-3-13-8-6-7-12(2)17(13)20-11-15-18(21)14-9-4-5-10-16(14)23-19(15)22/h4-11,21H,3H2,1-2H3/b20-11+
InChIKeyXJSBKSSIXAOJML-RGVLZGJSSA-N
MW307.35 g/mol
LogP4.12
Rot. Bonds3

About 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one

3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135472686) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135472686
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCCc1cccc(C)c1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-3-13-8-6-7-12(2)17(13)20-11-15-18(21)14-9-4-5-10-16(14)23-19(15)22/h4-11,21H,3H2,1-2H3/b20-11+
InChIKeyXJSBKSSIXAOJML-RGVLZGJSSA-N
XLogP4.12
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.12
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-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135472686) is 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one is CCc1cccc(C)c1/N=C/c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is XJSBKSSIXAOJML-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-13-8-6-7-12(2)17(13)20-11-15-18(21)14-9-4-5-10-16(14)23-19(15)22/h4-11,21H,3H2,1-2H3/b20-11+.
What are the key properties of 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 307.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-methylphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135472686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).