3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol

C16H17ClO4 — CID 171863217

IUPAC3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)CCl)cc1OCc1ccccc1
InChIInChI=1S/C16H17ClO4/c17-9-14(19)16(20)12-6-7-13(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,14,16,18-20H,9-10H2
InChIKeyOZATVQAMLGXBCS-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.60
Rot. Bonds6

About 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol

3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol (PubChem CID 171863217) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
PubChem CID171863217
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)CCl)cc1OCc1ccccc1
InChIInChI=1S/C16H17ClO4/c17-9-14(19)16(20)12-6-7-13(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,14,16,18-20H,9-10H2
InChIKeyOZATVQAMLGXBCS-UHFFFAOYSA-N
XLogP2.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 71251680
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 164893082
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
4-tert-butyl-2-phenylmethoxyphenol
CID 18795860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol (CID 171863217) is 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol is Oc1ccc(C(O)C(O)CCl)cc1OCc1ccccc1.
What is the InChIKey of 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol?
The InChIKey is OZATVQAMLGXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c17-9-14(19)16(20)12-6-7-13(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,14,16,18-20H,9-10H2.
What are the key properties of 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol?
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol has a molecular weight of 308.76 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).