dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate

C17H15ClO4 — CID 174705944

IUPACdimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(-c2ccccc2Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-10-8-13(11-6-4-5-7-15(11)18)14(17(20)22-3)9-12(10)16(19)21-2/h4-9H,1-3H3
InChIKeyOFWLHKWMDZBHAP-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.89
Rot. Bonds3

About dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate

dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate (PubChem CID 174705944) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
PubChem CID174705944
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namedimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(-c2ccccc2Cl)cc1C
InChIInChI=1S/C17H15ClO4/c1-10-8-13(11-6-4-5-7-15(11)18)14(17(20)22-3)9-12(10)16(19)21-2/h4-9H,1-3H3
InChIKeyOFWLHKWMDZBHAP-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-(2,3-dichlorophenyl)-4,5-difluorobenzoate
CID 119016274
methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
CID 66924907
methyl 3-acetylazulene-1-carboxylate
CID 11241652
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
methyl 4-(2-chlorophenyl)naphthalene-2-carboxylate
CID 11637956
methyl 2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoate
CID 59275495
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
methyl 2-(2,3-dichlorophenyl)-4-fluorobenzoate
CID 134617679
methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate
CID 126751751
2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53228431

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate (CID 174705944) is dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(-c2ccccc2Cl)cc1C.
What is the InChIKey of dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate?
The InChIKey is OFWLHKWMDZBHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-10-8-13(11-6-4-5-7-15(11)18)14(17(20)22-3)9-12(10)16(19)21-2/h4-9H,1-3H3.
What are the key properties of dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate?
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 174705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).