2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol

C16H16Cl2O2 — CID 164893082

IUPAC2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
SMILESCc1cc(C(O)C(Cl)Cl)ccc1OCc1ccccc1
InChIInChI=1S/C16H16Cl2O2/c1-11-9-13(15(19)16(17)18)7-8-14(11)20-10-12-5-3-2-4-6-12/h2-9,15-16,19H,10H2,1H3
InChIKeyYMBKVAHXROMQER-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.41
Rot. Bonds5

About 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol

2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol (PubChem CID 164893082) has the molecular formula C16H16Cl2O2 and a molecular weight of 311.21 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
PubChem CID164893082
Molecular FormulaC16H16Cl2O2
Molecular Weight311.21 g/mol
Exact Mass310.05
IUPAC Name2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
SMILESCc1cc(C(O)C(Cl)Cl)ccc1OCc1ccccc1
InChIInChI=1S/C16H16Cl2O2/c1-11-9-13(15(19)16(17)18)7-8-14(11)20-10-12-5-3-2-4-6-12/h2-9,15-16,19H,10H2,1H3
InChIKeyYMBKVAHXROMQER-UHFFFAOYSA-N
XLogP4.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
2,2-dichloro-1-(3-methyl-5-phenylmethoxyphenyl)ethanol
CID 164893153
2,2-dichloro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanol
CID 164892670
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-cyclopropyl-3-(3-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 117495361
(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392
(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11335515
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol (CID 164893082) is 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol is Cc1cc(C(O)C(Cl)Cl)ccc1OCc1ccccc1.
What is the InChIKey of 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The InChIKey is YMBKVAHXROMQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O2/c1-11-9-13(15(19)16(17)18)7-8-14(11)20-10-12-5-3-2-4-6-12/h2-9,15-16,19H,10H2,1H3.
What are the key properties of 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol has a molecular weight of 311.21 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 164893082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).