3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one

C17H12ClNO4 — CID 135485035

IUPAC3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(Cl)cc1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H12ClNO4/c1-22-15-7-6-10(18)8-13(15)19-9-12-16(20)11-4-2-3-5-14(11)23-17(12)21/h2-9,20H,1H3/b19-9+
InChIKeyYOMWQQZSGQPIND-DJKKODMXSA-N
MW329.74 g/mol
LogP3.91
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one

3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one (PubChem CID 135485035) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
PubChem CID135485035
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(Cl)cc1/N=C/c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H12ClNO4/c1-22-15-7-6-10(18)8-13(15)19-9-12-16(20)11-4-2-3-5-14(11)23-17(12)21/h2-9,20H,1H3/b19-9+
InChIKeyYOMWQQZSGQPIND-DJKKODMXSA-N
XLogP3.91
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one (CID 135485035) is 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one is COc1ccc(Cl)cc1/N=C/c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
The InChIKey is YOMWQQZSGQPIND-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-22-15-7-6-10(18)8-13(15)19-9-12-16(20)11-4-2-3-5-14(11)23-17(12)21/h2-9,20H,1H3/b19-9+.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one?
3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one has a molecular weight of 329.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 135485035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).