methyl 2-but-2-ynoxy-5-chlorobenzoate

C12H11ClO3 — CID 121012121

IUPACmethyl 2-but-2-ynoxy-5-chlorobenzoate
SMILESCC#CCOc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO3/c1-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15-2/h5-6,8H,7H2,1-2H3
InChIKeyUPNQTOFJMVCHCR-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.53
Rot. Bonds3

About methyl 2-but-2-ynoxy-5-chlorobenzoate

methyl 2-but-2-ynoxy-5-chlorobenzoate (PubChem CID 121012121) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 2-but-2-ynoxy-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-but-2-ynoxy-5-chlorobenzoate
PubChem CID121012121
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Namemethyl 2-but-2-ynoxy-5-chlorobenzoate
SMILESCC#CCOc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO3/c1-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15-2/h5-6,8H,7H2,1-2H3
InChIKeyUPNQTOFJMVCHCR-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355
1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
CID 114964917
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
CID 94172138
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 63056712
2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
CID 69343000
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-2-ynoxy-5-chlorobenzoate?
The IUPAC name of methyl 2-but-2-ynoxy-5-chlorobenzoate (CID 121012121) is methyl 2-but-2-ynoxy-5-chlorobenzoate.
What is the SMILES notation for methyl 2-but-2-ynoxy-5-chlorobenzoate?
The canonical SMILES for methyl 2-but-2-ynoxy-5-chlorobenzoate is CC#CCOc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 2-but-2-ynoxy-5-chlorobenzoate?
The InChIKey is UPNQTOFJMVCHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15-2/h5-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-but-2-ynoxy-5-chlorobenzoate?
methyl 2-but-2-ynoxy-5-chlorobenzoate has a molecular weight of 238.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-2-ynoxy-5-chlorobenzoate is sourced from PubChem (CID 121012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).