4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol

C14H18Cl2O2 — CID 65149416

IUPAC4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol
SMILESCCC1CC(O)(Cc2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C14H18Cl2O2/c1-2-12-9-14(17,5-6-18-12)8-10-3-4-11(15)7-13(10)16/h3-4,7,12,17H,2,5-6,8-9H2,1H3
InChIKeySSDTVCMOSKQNOV-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.86
Rot. Bonds3

About 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol

4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol (PubChem CID 65149416) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol
PubChem CID65149416
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol
SMILESCCC1CC(O)(Cc2ccc(Cl)cc2Cl)CCO1
InChIInChI=1S/C14H18Cl2O2/c1-2-12-9-14(17,5-6-18-12)8-10-3-4-11(15)7-13(10)16/h3-4,7,12,17H,2,5-6,8-9H2,1H3
InChIKeySSDTVCMOSKQNOV-UHFFFAOYSA-N
XLogP3.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol (CID 65149416) is 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol is CCC1CC(O)(Cc2ccc(Cl)cc2Cl)CCO1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol?
The InChIKey is SSDTVCMOSKQNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-2-12-9-14(17,5-6-18-12)8-10-3-4-11(15)7-13(10)16/h3-4,7,12,17H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol?
4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol has a molecular weight of 289.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-2-ethyloxan-4-ol is sourced from PubChem (CID 65149416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).