methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

C15H15ClO2 — CID 18325883

IUPACmethyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(Cl)C=C1c1ccc(C)cc1
InChIInChI=1S/C15H15ClO2/c1-10-3-5-11(6-4-10)14-9-12(16)7-8-13(14)15(17)18-2/h3-7,9,13H,8H2,1-2H3
InChIKeyYMTFPVFHCKIFIT-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.69
Rot. Bonds2

About methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 18325883) has the molecular formula C15H15ClO2 and a molecular weight of 262.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID18325883
Molecular FormulaC15H15ClO2
Molecular Weight262.74 g/mol
Exact Mass262.08
IUPAC Namemethyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(Cl)C=C1c1ccc(C)cc1
InChIInChI=1S/C15H15ClO2/c1-10-3-5-11(6-4-10)14-9-12(16)7-8-13(14)15(17)18-2/h3-7,9,13H,8H2,1-2H3
InChIKeyYMTFPVFHCKIFIT-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (CID 18325883) is methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC=C(Cl)C=C1c1ccc(C)cc1.
What is the InChIKey of methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YMTFPVFHCKIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2/c1-10-3-5-11(6-4-10)14-9-12(16)7-8-13(14)15(17)18-2/h3-7,9,13H,8H2,1-2H3.
What are the key properties of methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 262.74 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 18325883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).