4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one

C18H16O4 — CID 135015440

IUPAC4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
SMILESCOc1ccc(C(C)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C18H16O4/c1-11(12-7-9-13(21-2)10-8-12)16-17(19)14-5-3-4-6-15(14)22-18(16)20/h3-11,19H,1-2H3
InChIKeyAEWAGPMSFSZNHH-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.66
Rot. Bonds3

About 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one

4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one (PubChem CID 135015440) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
PubChem CID135015440
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
SMILESCOc1ccc(C(C)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C18H16O4/c1-11(12-7-9-13(21-2)10-8-12)16-17(19)14-5-3-4-6-15(14)22-18(16)20/h3-11,19H,1-2H3
InChIKeyAEWAGPMSFSZNHH-UHFFFAOYSA-N
XLogP3.66
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
CID 57066229
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]indene-1,3-dione
CID 54720917
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
CID 54704455
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one (CID 135015440) is 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one is COc1ccc(C(C)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one?
The InChIKey is AEWAGPMSFSZNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11(12-7-9-13(21-2)10-8-12)16-17(19)14-5-3-4-6-15(14)22-18(16)20/h3-11,19H,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one?
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one is sourced from PubChem (CID 135015440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).