butyl 3-(4-chlorophenyl)prop-2-ynoate

C13H13ClO2 — CID 132916760

IUPACbutyl 3-(4-chlorophenyl)prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3
InChIKeyCYNHNDAVHSHSRZ-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.03
Rot. Bonds3

About butyl 3-(4-chlorophenyl)prop-2-ynoate

butyl 3-(4-chlorophenyl)prop-2-ynoate (PubChem CID 132916760) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is butyl 3-(4-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Namebutyl 3-(4-chlorophenyl)prop-2-ynoate
PubChem CID132916760
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Namebutyl 3-(4-chlorophenyl)prop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3
InChIKeyCYNHNDAVHSHSRZ-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-phenylprop-2-ynoate
CID 11769566
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorophenyl)prop-2-ynoate?
The IUPAC name of butyl 3-(4-chlorophenyl)prop-2-ynoate (CID 132916760) is butyl 3-(4-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for butyl 3-(4-chlorophenyl)prop-2-ynoate?
The canonical SMILES for butyl 3-(4-chlorophenyl)prop-2-ynoate is CCCCOC(=O)C#Cc1ccc(Cl)cc1.
What is the InChIKey of butyl 3-(4-chlorophenyl)prop-2-ynoate?
The InChIKey is CYNHNDAVHSHSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,10H2,1H3.
What are the key properties of butyl 3-(4-chlorophenyl)prop-2-ynoate?
butyl 3-(4-chlorophenyl)prop-2-ynoate has a molecular weight of 236.70 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 132916760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).