methyl 2-butoxy-4-chlorobenzoate

C12H15ClO3 — CID 78846722

IUPACmethyl 2-butoxy-4-chlorobenzoate
SMILESCCCCOc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(13)5-6-10(11)12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCBCSLYXBARPGDA-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-butoxy-4-chlorobenzoate

methyl 2-butoxy-4-chlorobenzoate (PubChem CID 78846722) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is methyl 2-butoxy-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-4-chlorobenzoate
PubChem CID78846722
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-butoxy-4-chlorobenzoate
SMILESCCCCOc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(13)5-6-10(11)12(14)15-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCBCSLYXBARPGDA-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
2-butoxy-5-chlorobenzohydrazide
CID 54795706
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
(5-chloro-2-methoxycarbonylphenoxy)boronic acid
CID 142796908
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
CID 71053481
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-4-chlorobenzoate?
The IUPAC name of methyl 2-butoxy-4-chlorobenzoate (CID 78846722) is methyl 2-butoxy-4-chlorobenzoate.
What is the SMILES notation for methyl 2-butoxy-4-chlorobenzoate?
The canonical SMILES for methyl 2-butoxy-4-chlorobenzoate is CCCCOc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-4-chlorobenzoate?
The InChIKey is CBCSLYXBARPGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-4-7-16-11-8-9(13)5-6-10(11)12(14)15-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-butoxy-4-chlorobenzoate?
methyl 2-butoxy-4-chlorobenzoate has a molecular weight of 242.70 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-4-chlorobenzoate is sourced from PubChem (CID 78846722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).