2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate

C17H17ClO3 — CID 141145951

IUPAC2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate
SMILESC[C@H](O)c1ccc(CCOC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClO3/c1-12(19)15-8-7-13(11-16(15)18)9-10-21-17(20)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyUMRHWKWFCKSBBT-LBPRGKRZSA-N
MW304.77 g/mol
LogP3.79
Rot. Bonds5

About 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate

2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate (PubChem CID 141145951) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate.

Molecular Properties

Compound Name2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate
PubChem CID141145951
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate
SMILESC[C@H](O)c1ccc(CCOC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClO3/c1-12(19)15-8-7-13(11-16(15)18)9-10-21-17(20)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyUMRHWKWFCKSBBT-LBPRGKRZSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-hydroxyphenyl)ethyl benzoate
CID 11278672
2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
CID 11999390
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-[4-(benzamidomethyl)phenyl]ethyl benzoate
CID 67530892
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
(5-hydroxy-3,4-dioxohexyl) benzoate
CID 54048606
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate?
The IUPAC name of 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate (CID 141145951) is 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate.
What is the SMILES notation for 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate?
The canonical SMILES for 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate is C[C@H](O)c1ccc(CCOC(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate?
The InChIKey is UMRHWKWFCKSBBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-12(19)15-8-7-13(11-16(15)18)9-10-21-17(20)14-5-3-2-4-6-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate?
2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate has a molecular weight of 304.77 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate is sourced from PubChem (CID 141145951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).