methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate

C15H15ClO3 — CID 175360598

IUPACmethyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccccc2Cl)C=CC1(C)O
InChIInChI=1S/C15H15ClO3/c1-15(18)8-7-10(9-12(15)14(17)19-2)11-5-3-4-6-13(11)16/h3-9,12,18H,1-2H3
InChIKeyAPTNNSTYFVUJCZ-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175360598) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175360598
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Namemethyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(c2ccccc2Cl)C=CC1(C)O
InChIInChI=1S/C15H15ClO3/c1-15(18)8-7-10(9-12(15)14(17)19-2)11-5-3-4-6-13(11)16/h3-9,12,18H,1-2H3
InChIKeyAPTNNSTYFVUJCZ-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 175360598) is methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(c2ccccc2Cl)C=CC1(C)O.
What is the InChIKey of methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is APTNNSTYFVUJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-15(18)8-7-10(9-12(15)14(17)19-2)11-5-3-4-6-13(11)16/h3-9,12,18H,1-2H3.
What are the key properties of methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175360598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).