4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid

C18H18O4 — CID 134565187

IUPAC4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
SMILESCc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-13-9-14(12-22-18(21)8-7-17(19)20)11-16(10-13)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,19,20)
InChIKeyRBRFBVANEQVDOH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.57
Rot. Bonds6

About 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid

4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid (PubChem CID 134565187) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
PubChem CID134565187
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
SMILESCc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-13-9-14(12-22-18(21)8-7-17(19)20)11-16(10-13)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,19,20)
InChIKeyRBRFBVANEQVDOH-UHFFFAOYSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 118004977
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate
CID 144823143
(3-phenylphenyl)methyl propanoate
CID 67574989
4-[[2-[3-[4-(3-ethylphenyl)phenyl]propyl]phenyl]methoxy]-4-oxobutanoic acid
CID 118004580
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
dibenzyl 4-oxoheptanedioate
CID 14639376
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
4-O-amino 1-O-benzyl butanedioate
CID 54013080
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid (CID 134565187) is 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid is Cc1cc(COC(=O)CCC(=O)O)cc(-c2ccccc2)c1.
What is the InChIKey of 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
The InChIKey is RBRFBVANEQVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-9-14(12-22-18(21)8-7-17(19)20)11-16(10-13)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,19,20).
What are the key properties of 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid?
4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134565187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).