3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid

C17H16O5 — CID 170887229

IUPAC3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)CC(=O)O)cc2)cc1OC
InChIInChI=1S/C17H16O5/c1-21-15-8-7-13(9-16(15)22-2)11-3-5-12(6-4-11)14(18)10-17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeySOHHMLZDCQHWQL-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.03
Rot. Bonds6

About 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid

3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid (PubChem CID 170887229) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
PubChem CID170887229
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)CC(=O)O)cc2)cc1OC
InChIInChI=1S/C17H16O5/c1-21-15-8-7-13(9-16(15)22-2)11-3-5-12(6-4-11)14(18)10-17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeySOHHMLZDCQHWQL-UHFFFAOYSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
2-[4-(3,4-dimethoxyphenyl)phenyl]acetyl chloride
CID 126703654
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
1-(4-acetylphenyl)ethanone;1,2-dimethoxy-4-phenylbenzene;1-methoxy-4-(4-methoxyphenyl)benzene;1-methoxy-4-(4-methylphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 158634652
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid (CID 170887229) is 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid is COc1ccc(-c2ccc(C(=O)CC(=O)O)cc2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid?
The InChIKey is SOHHMLZDCQHWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-21-15-8-7-13(9-16(15)22-2)11-3-5-12(6-4-11)14(18)10-17(19)20/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid?
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 170887229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).