3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid

C20H20O4 — CID 54324081

IUPAC3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(C)c(C(=O)c2ccc(C=C(C)C(=O)O)cc2)cc1C
InChIInChI=1S/C20H20O4/c1-12-11-18(24-4)13(2)10-17(12)19(21)16-7-5-15(6-8-16)9-14(3)20(22)23/h5-11H,1-4H3,(H,22,23)
InChIKeySTRHPBAMLOMJRK-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.03
Rot. Bonds5

About 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid

3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 54324081) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID54324081
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(C)c(C(=O)c2ccc(C=C(C)C(=O)O)cc2)cc1C
InChIInChI=1S/C20H20O4/c1-12-11-18(24-4)13(2)10-17(12)19(21)16-7-5-15(6-8-16)9-14(3)20(22)23/h5-11H,1-4H3,(H,22,23)
InChIKeySTRHPBAMLOMJRK-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(4-bromo-3-fluorophenyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 115797912
(E)-3-(4,5-dimethoxy-2-methylphenyl)-2-methylprop-2-enoic acid
CID 116866139
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
(4-bromo-2-methoxyphenyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 115797925
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
[3-(dimethylamino)phenyl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 105127292

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid (CID 54324081) is 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid is COc1cc(C)c(C(=O)c2ccc(C=C(C)C(=O)O)cc2)cc1C.
What is the InChIKey of 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is STRHPBAMLOMJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-12-11-18(24-4)13(2)10-17(12)19(21)16-7-5-15(6-8-16)9-14(3)20(22)23/h5-11H,1-4H3,(H,22,23).
What are the key properties of 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid?
3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxy-2,5-dimethylbenzoyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 54324081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).