benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid

C15H14O4 — CID 175418924

IUPACbenzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)cc1.c1ccccc1
InChIInChI=1S/C9H8O4.C6H6/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2-4-6-5-3-1/h1-4,10H,5H2,(H,12,13);1-6H
InChIKeyCBBUMHMWJLHWBX-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.28
Rot. Bonds3

About benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid

benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid (PubChem CID 175418924) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Namebenzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
PubChem CID175418924
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Namebenzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)cc1.c1ccccc1
InChIInChI=1S/C9H8O4.C6H6/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2-4-6-5-3-1/h1-4,10H,5H2,(H,12,13);1-6H
InChIKeyCBBUMHMWJLHWBX-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
CID 51059361
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
CID 141270296
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
CID 66648835
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
2-[4-(4-hydroxyphenyl)phenyl]-1-phenylethanone
CID 82541267
4-(2-aminoprop-2-enyl)phenol;carbonic acid
CID 158851238

Frequently Asked Questions

What is the IUPAC name of benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The IUPAC name of benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid (CID 175418924) is benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(O)cc1.c1ccccc1.
What is the InChIKey of benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The InChIKey is CBBUMHMWJLHWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C6H6/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-2-4-6-5-3-1/h1-4,10H,5H2,(H,12,13);1-6H.
What are the key properties of benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid?
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid has a molecular weight of 258.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 175418924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).