methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate

C14H14Cl2O3 — CID 69310809

IUPACmethyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C(c2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H14Cl2O3/c1-19-14(18)11-4-2-3-10(13(11)17)9-6-5-8(15)7-12(9)16/h5-7,10,17H,2-4H2,1H3
InChIKeyDXUJWEIOXRWEBD-UHFFFAOYSA-N
MW301.17 g/mol
LogP4.25
Rot. Bonds2

About methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate

methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate (PubChem CID 69310809) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate
PubChem CID69310809
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Namemethyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C(c2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H14Cl2O3/c1-19-14(18)11-4-2-3-10(13(11)17)9-6-5-8(15)7-12(9)16/h5-7,10,17H,2-4H2,1H3
InChIKeyDXUJWEIOXRWEBD-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate (CID 69310809) is methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C(O)C(c2ccc(Cl)cc2Cl)CCC1.
What is the InChIKey of methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is DXUJWEIOXRWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c1-19-14(18)11-4-2-3-10(13(11)17)9-6-5-8(15)7-12(9)16/h5-7,10,17H,2-4H2,1H3.
What are the key properties of methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate?
methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 301.17 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichlorophenyl)-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 69310809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).