4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid

C19H16O7 — CID 174820190

IUPAC4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid
SMILESO=C(O)CCCOc1c(O)ccc2oc(-c3ccccc3)c(O)c(=O)c12
InChIInChI=1S/C19H16O7/c20-12-8-9-13-15(19(12)25-10-4-7-14(21)22)16(23)17(24)18(26-13)11-5-2-1-3-6-11/h1-3,5-6,8-9,20,24H,4,7,10H2,(H,21,22)
InChIKeyLSAFFELQZCFOMS-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.11
Rot. Bonds6

About 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid

4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid (PubChem CID 174820190) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid
PubChem CID174820190
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid
SMILESO=C(O)CCCOc1c(O)ccc2oc(-c3ccccc3)c(O)c(=O)c12
InChIInChI=1S/C19H16O7/c20-12-8-9-13-15(19(12)25-10-4-7-14(21)22)16(23)17(24)18(26-13)11-5-2-1-3-6-11/h1-3,5-6,8-9,20,24H,4,7,10H2,(H,21,22)
InChIKeyLSAFFELQZCFOMS-UHFFFAOYSA-N
XLogP3.11
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-7-phenylfuro[3,2-f]chromen-9-one
CID 4304691
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3,6,7-trihydroxy-2,5-diphenylchromen-4-one
CID 143758219
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
3-(3-hydroxy-4-oxo-2-phenylchromen-6-yl)-3-methylbutanoic acid
CID 139983088
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
3-hydroxy-5-pentyl-2-phenylchromen-4-one
CID 67380018
6-ethenyl-3-hydroxy-2,5-diphenylchromen-4-one
CID 19427220
N-(3-hydroxy-4-oxo-2-phenylchromen-5-yl)acetamide
CID 141231274

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid?
The IUPAC name of 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid (CID 174820190) is 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid.
What is the SMILES notation for 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid?
The canonical SMILES for 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid is O=C(O)CCCOc1c(O)ccc2oc(-c3ccccc3)c(O)c(=O)c12.
What is the InChIKey of 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid?
The InChIKey is LSAFFELQZCFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c20-12-8-9-13-15(19(12)25-10-4-7-14(21)22)16(23)17(24)18(26-13)11-5-2-1-3-6-11/h1-3,5-6,8-9,20,24H,4,7,10H2,(H,21,22).
What are the key properties of 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid?
4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid has a molecular weight of 356.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydroxy-4-oxo-2-phenylchromen-5-yl)oxybutanoic acid is sourced from PubChem (CID 174820190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).