(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

C10H11ClO3 — CID 95423197

IUPAC(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)[C@H](C)Cl)ccc1O
InChIInChI=1S/C10H11ClO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,12H,1-2H3/t6-/m0/s1
InChIKeyRSGCVNHRLABSCX-LURJTMIESA-N
MW214.65 g/mol
LogP2.21
Rot. Bonds3

About (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (PubChem CID 95423197) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
PubChem CID95423197
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)[C@H](C)Cl)ccc1O
InChIInChI=1S/C10H11ClO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,12H,1-2H3/t6-/m0/s1
InChIKeyRSGCVNHRLABSCX-LURJTMIESA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
CID 131076167
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
2-[5-(2-chloropropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 135740936
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid
CID 166453767
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (CID 95423197) is (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one is COc1cc(C(=O)[C@H](C)Cl)ccc1O.
What is the InChIKey of (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?
The InChIKey is RSGCVNHRLABSCX-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,12H,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one has a molecular weight of 214.65 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95423197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).