3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid

C22H16O5 — CID 87271574

IUPAC3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
SMILESO=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12
InChIInChI=1S/C22H16O5/c23-19(24)12-17(15-10-5-7-13-6-1-2-8-14(13)15)20-21(25)16-9-3-4-11-18(16)27-22(20)26/h1-11,17,25H,12H2,(H,23,24)
InChIKeyULPFDUXNYSRMTP-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.26
Rot. Bonds4

About 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid

3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid (PubChem CID 87271574) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
PubChem CID87271574
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
SMILESO=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12
InChIInChI=1S/C22H16O5/c23-19(24)12-17(15-10-5-7-13-6-1-2-8-14(13)15)20-21(25)16-9-3-4-11-18(16)27-22(20)26/h1-11,17,25H,12H2,(H,23,24)
InChIKeyULPFDUXNYSRMTP-UHFFFAOYSA-N
XLogP4.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
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
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-naphthalen-1-yl-2-oxoethyl]chromen-2-one
CID 122387913
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid (CID 87271574) is 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid is O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cccc2ccccc12.
What is the InChIKey of 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is ULPFDUXNYSRMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c23-19(24)12-17(15-10-5-7-13-6-1-2-8-14(13)15)20-21(25)16-9-3-4-11-18(16)27-22(20)26/h1-11,17,25H,12H2,(H,23,24).
What are the key properties of 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid?
3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 360.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 87271574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).