2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid

C19H18O5 — CID 91077027

IUPAC2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CC(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C19H18O5/c1-19(2,18(23)24)13-9-7-12(17(22)11-13)8-10-16(21)14-5-3-4-6-15(14)20/h3-11,20,22H,1-2H3,(H,23,24)
InChIKeyDNPCRVFLVRLJPJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.36
Rot. Bonds5

About 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid

2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid (PubChem CID 91077027) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid
PubChem CID91077027
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CC(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C19H18O5/c1-19(2,18(23)24)13-9-7-12(17(22)11-13)8-10-16(21)14-5-3-4-6-15(14)20/h3-11,20,22H,1-2H3,(H,23,24)
InChIKeyDNPCRVFLVRLJPJ-UHFFFAOYSA-N
XLogP3.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741445
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
3-[4-(dimethylamino)-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
CID 172832773
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid (CID 91077027) is 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C=CC(=O)c2ccccc2O)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid?
The InChIKey is DNPCRVFLVRLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2,18(23)24)13-9-7-12(17(22)11-13)8-10-16(21)14-5-3-4-6-15(14)20/h3-11,20,22H,1-2H3,(H,23,24).
What are the key properties of 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid?
2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 91077027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).