2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid

C18H18O4 — CID 87985760

IUPAC2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid
SMILESCc1ccccc1COc1ccc(C(CC=O)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)12-22-16-8-6-14(7-9-16)17(10-11-19)18(20)21/h2-9,11,17H,10,12H2,1H3,(H,20,21)
InChIKeyGGFOYFYFHQBVKL-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid

2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid (PubChem CID 87985760) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid
PubChem CID87985760
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid
SMILESCc1ccccc1COc1ccc(C(CC=O)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)12-22-16-8-6-14(7-9-16)17(10-11-19)18(20)21/h2-9,11,17H,10,12H2,1H3,(H,20,21)
InChIKeyGGFOYFYFHQBVKL-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]-3-propan-2-yloxypropanoic acid
CID 124564524
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
4-[(2-methylphenyl)methoxy]benzohydrazide
CID 17349910
2-[4-(4-hydroxyphenyl)phenyl]-4-oxobutanoic acid
CID 141025701
2-[2-[[4-(1-hydroxyethyl)phenoxy]methyl]phenyl]acetic acid
CID 115462467
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
CID 114795255
1-[4-[(2-methylphenyl)methoxy]phenyl]propan-2-ol
CID 115496013
4-[(2-methylphenyl)methoxy]benzenesulfonamide
CID 43164522

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid (CID 87985760) is 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid is Cc1ccccc1COc1ccc(C(CC=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid?
The InChIKey is GGFOYFYFHQBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)12-22-16-8-6-14(7-9-16)17(10-11-19)18(20)21/h2-9,11,17H,10,12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid?
2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 87985760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).