3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol

C16H17ClO3 — CID 171863230

IUPAC3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol
SMILESCOc1ccccc1-c1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C16H17ClO3/c1-20-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(19)14(18)10-17/h2-9,14,16,18-19H,10H2,1H3
InChIKeyRIRGQVFPUPZAGV-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.00
Rot. Bonds5

About 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol

3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol (PubChem CID 171863230) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol
PubChem CID171863230
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol
SMILESCOc1ccccc1-c1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C16H17ClO3/c1-20-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(19)14(18)10-17/h2-9,14,16,18-19H,10H2,1H3
InChIKeyRIRGQVFPUPZAGV-UHFFFAOYSA-N
XLogP3.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170821073
1-[4-(2-methoxyphenyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859130
2-amino-1-[4-(2-methoxyphenyl)phenyl]ethanol
CID 82293708
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
(1R,2S)-2-[[4-(2-methoxyphenyl)phenyl]phosphanylmethylamino]-1-phenylpropan-1-ol
CID 164606310
3-[1-[4-(2-methoxyphenyl)phenyl]ethylamino]propan-1-ol
CID 166198762
4-(2-methoxyphenyl)aniline;molecular nitrogen
CID 70114722
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
N'-[1-[4-(2-methoxyphenyl)phenyl]ethyl]-N-methylethane-1,2-diamine
CID 166238464
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)propane-1,3-diol
CID 164900088

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol (CID 171863230) is 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol is COc1ccccc1-c1ccc(C(O)C(O)CCl)cc1.
What is the InChIKey of 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol?
The InChIKey is RIRGQVFPUPZAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-20-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(19)14(18)10-17/h2-9,14,16,18-19H,10H2,1H3.
What are the key properties of 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol?
3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol has a molecular weight of 292.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171863230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).