4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid

C22H24O4 — CID 144515881

IUPAC4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)c(CC(=O)c2ccccc2)c1CC=C(C)C
InChIInChI=1S/C22H24O4/c1-14(2)10-11-17-18(13-19(23)16-8-6-5-7-9-16)21(22(24)25)15(3)12-20(17)26-4/h5-10,12H,11,13H2,1-4H3,(H,24,25)
InChIKeyJPEDRSDBDOMXLT-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.64
Rot. Bonds7

About 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid

4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid (PubChem CID 144515881) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid
PubChem CID144515881
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)c(CC(=O)c2ccccc2)c1CC=C(C)C
InChIInChI=1S/C22H24O4/c1-14(2)10-11-17-18(13-19(23)16-8-6-5-7-9-16)21(22(24)25)15(3)12-20(17)26-4/h5-10,12H,11,13H2,1-4H3,(H,24,25)
InChIKeyJPEDRSDBDOMXLT-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71680962
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
CID 142469217
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid?
The IUPAC name of 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid (CID 144515881) is 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid.
What is the SMILES notation for 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid?
The canonical SMILES for 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid is COc1cc(C)c(C(=O)O)c(CC(=O)c2ccccc2)c1CC=C(C)C.
What is the InChIKey of 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid?
The InChIKey is JPEDRSDBDOMXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-14(2)10-11-17-18(13-19(23)16-8-6-5-7-9-16)21(22(24)25)15(3)12-20(17)26-4/h5-10,12H,11,13H2,1-4H3,(H,24,25).
What are the key properties of 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid?
4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid is sourced from PubChem (CID 144515881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).