methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate

C16H15ClO3 — CID 67666844

IUPACmethyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc(CC(O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClO3/c1-20-16(19)12-8-6-11(7-9-12)10-15(18)13-4-2-3-5-14(13)17/h2-9,15,18H,10H2,1H3
InChIKeyPYXCBLITPJVTQH-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate

methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate (PubChem CID 67666844) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
PubChem CID67666844
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc(CC(O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClO3/c1-20-16(19)12-8-6-11(7-9-12)10-15(18)13-4-2-3-5-14(13)17/h2-9,15,18H,10H2,1H3
InChIKeyPYXCBLITPJVTQH-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]azanium
CID 9306946
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
1-(3-chloro-2-fluorophenyl)-2-(4-ethylphenyl)ethanol
CID 64712768
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl] acetate
CID 59063100

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate?
The IUPAC name of methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate (CID 67666844) is methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate is COC(=O)c1ccc(CC(O)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate?
The InChIKey is PYXCBLITPJVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-20-16(19)12-8-6-11(7-9-12)10-15(18)13-4-2-3-5-14(13)17/h2-9,15,18H,10H2,1H3.
What are the key properties of methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate?
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate has a molecular weight of 290.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate is sourced from PubChem (CID 67666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).