methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate

C17H17ClO3 — CID 126751751

IUPACmethyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(CCOc2ccccc2)cc1C
InChIInChI=1S/C17H17ClO3/c1-12-10-13(16(18)11-15(12)17(19)20-2)8-9-21-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZZYMXVSIGDAQKA-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.06
Rot. Bonds5

About methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate

methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate (PubChem CID 126751751) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate
PubChem CID126751751
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Namemethyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(CCOc2ccccc2)cc1C
InChIInChI=1S/C17H17ClO3/c1-12-10-13(16(18)11-15(12)17(19)20-2)8-9-21-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyZZYMXVSIGDAQKA-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-methyl-4-(2-phenylethyl)benzoic acid
CID 59626118
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
(2-chloro-5-methoxycarbonyl-4-methylphenyl)methanesulfinic acid
CID 174329673
3-chloro-2,4-dihydroxy-5-(2-phenoxyethyl)benzoic acid
CID 88657813
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
1-(2-chloro-4-methylphenyl)-3-phenoxypropan-2-one
CID 106865437
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
2-(2-phenoxyethyl)benzamide
CID 68945309

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate?
The IUPAC name of methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate (CID 126751751) is methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate is COC(=O)c1cc(Cl)c(CCOc2ccccc2)cc1C.
What is the InChIKey of methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate?
The InChIKey is ZZYMXVSIGDAQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-12-10-13(16(18)11-15(12)17(19)20-2)8-9-21-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate?
methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate has a molecular weight of 304.77 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-4-(2-phenoxyethyl)benzoate is sourced from PubChem (CID 126751751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).