4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid

C14H15ClO2 — CID 170468538

IUPAC4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C#CCCCl)cc1
InChIInChI=1S/C14H15ClO2/c15-11-2-1-4-12-7-9-13(10-8-12)5-3-6-14(16)17/h7-10H,2-3,5-6,11H2,(H,16,17)
InChIKeyFOKIJXHMYYTGQJ-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid

4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid (PubChem CID 170468538) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
PubChem CID170468538
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C#CCCCl)cc1
InChIInChI=1S/C14H15ClO2/c15-11-2-1-4-12-7-9-13(10-8-12)5-3-6-14(16)17/h7-10H,2-3,5-6,11H2,(H,16,17)
InChIKeyFOKIJXHMYYTGQJ-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
CID 170468537
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
CID 18954428
2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid (CID 170468538) is 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(C#CCCCl)cc1.
What is the InChIKey of 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid?
The InChIKey is FOKIJXHMYYTGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c15-11-2-1-4-12-7-9-13(10-8-12)5-3-6-14(16)17/h7-10H,2-3,5-6,11H2,(H,16,17).
What are the key properties of 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid?
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid has a molecular weight of 250.72 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid is sourced from PubChem (CID 170468538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).