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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Related Compounds

methyl (9S,9aS)-7-chloro-9-methyl-2,3,9,9a-tetrahydro-1H-fluorene-4-carboxylate
CID 177479303
2-(2,4-dichlorophenyl)cyclopentan-1-one
CID 130164346
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
(2S)-2-(2,4-dichlorophenyl)cyclobutan-1-one
CID 125483612
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412803
methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate
CID 164568843
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 2915484
methyl N-[5-(2,4-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756544

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).