methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate

C12H15ClO3 — CID 164895514

IUPACmethyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(C)c1Cl
InChIInChI=1S/C12H15ClO3/c1-7(2)16-10-6-5-9(12(14)15-4)11(13)8(10)3/h5-7H,1-4H3
InChIKeyJJIHCKMMFPCKKK-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.22
Rot. Bonds3

About methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate

methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate (PubChem CID 164895514) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
PubChem CID164895514
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(C)c1Cl
InChIInChI=1S/C12H15ClO3/c1-7(2)16-10-6-5-9(12(14)15-4)11(13)8(10)3/h5-7H,1-4H3
InChIKeyJJIHCKMMFPCKKK-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
CID 166066780
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
2-amino-3-chloro-4-propan-2-yloxybenzamide
CID 67278409
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate (CID 164895514) is methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(C)c1Cl.
What is the InChIKey of methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate?
The InChIKey is JJIHCKMMFPCKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-7(2)16-10-6-5-9(12(14)15-4)11(13)8(10)3/h5-7H,1-4H3.
What are the key properties of methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate?
methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate has a molecular weight of 242.70 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate is sourced from PubChem (CID 164895514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).