2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid

C18H18O4 — CID 101200992

IUPAC2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-12-2-6-14(7-3-12)17(20)11-15(18(21)22)10-13-4-8-16(19)9-5-13/h2-9,15,19H,10-11H2,1H3,(H,21,22)
InChIKeyWAAAKWBWTBGFFL-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.22
Rot. Bonds6

About 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid

2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 101200992) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID101200992
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-12-2-6-14(7-3-12)17(20)11-15(18(21)22)10-13-4-8-16(19)9-5-13/h2-9,15,19H,10-11H2,1H3,(H,21,22)
InChIKeyWAAAKWBWTBGFFL-UHFFFAOYSA-N
XLogP3.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-benzyl-4-(4-methylphenyl)-4-oxobutanoic acid;2-benzyl-4-naphthalen-2-yl-4-oxobutanoic acid;2-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid;4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 173220437
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid (CID 101200992) is 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(Cc2ccc(O)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is WAAAKWBWTBGFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-2-6-14(7-3-12)17(20)11-15(18(21)22)10-13-4-8-16(19)9-5-13/h2-9,15,19H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid?
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 101200992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).