ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate

C12H17ClO3 — CID 145414016

IUPACethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(Cl)c(OC)c1
InChIInChI=1S/C10H11ClO3.C2H6/c1-6-4-7(10(12)14-3)5-8(13-2)9(6)11;1-2/h4-5H,1-3H3;1-2H3
InChIKeySRJAZGNXVYIJQM-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.47
Rot. Bonds2

About ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate

ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate (PubChem CID 145414016) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
PubChem CID145414016
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Nameethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(Cl)c(OC)c1
InChIInChI=1S/C10H11ClO3.C2H6/c1-6-4-7(10(12)14-3)5-8(13-2)9(6)11;1-2/h4-5H,1-3H3;1-2H3
InChIKeySRJAZGNXVYIJQM-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-methoxy-5-methylphenyl)-2-(methylamino)ethanone
CID 84791733
methyl 4-chloro-3-methyl-5-nitrosobenzoate
CID 131997613
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
3,4-dichloro-5-methoxybenzoyl chloride
CID 21483940
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
CID 123475225
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate?
The IUPAC name of ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate (CID 145414016) is ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate?
The canonical SMILES for ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate is CC.COC(=O)c1cc(C)c(Cl)c(OC)c1.
What is the InChIKey of ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate?
The InChIKey is SRJAZGNXVYIJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3.C2H6/c1-6-4-7(10(12)14-3)5-8(13-2)9(6)11;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate?
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate has a molecular weight of 244.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate is sourced from PubChem (CID 145414016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).