4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one

C19H17NO4 — CID 146020961

IUPAC4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
SMILESCOc1ccc(C/N=C(\C)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12(20-11-13-7-9-14(23-2)10-8-13)17-18(21)15-5-3-4-6-16(15)24-19(17)22/h3-10,21H,11H2,1-2H3/b20-12+
InChIKeyVNZQIXKYYHQDBZ-UDWIEESQSA-N
MW323.35 g/mol
LogP3.52
Rot. Bonds4

About 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one

4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 146020961) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
PubChem CID146020961
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
SMILESCOc1ccc(C/N=C(\C)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12(20-11-13-7-9-14(23-2)10-8-13)17-18(21)15-5-3-4-6-16(15)24-19(17)22/h3-10,21H,11H2,1-2H3/b20-12+
InChIKeyVNZQIXKYYHQDBZ-UDWIEESQSA-N
XLogP3.52
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.52
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 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one (CID 146020961) is 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one is COc1ccc(C/N=C(\C)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is VNZQIXKYYHQDBZ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(20-11-13-7-9-14(23-2)10-8-13)17-18(21)15-5-3-4-6-16(15)24-19(17)22/h3-10,21H,11H2,1-2H3/b20-12+.
What are the key properties of 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one?
4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 146020961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).