4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid

C19H18O2 — CID 154693938

IUPAC4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
SMILESCc1ccc(C#Cc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C19H18O2/c1-15-5-7-17(8-6-15)13-14-18-11-9-16(10-12-18)3-2-4-19(20)21/h5-12H,2-4H2,1H3,(H,20,21)
InChIKeyCCRVRBLFGAFXBP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.80
Rot. Bonds4

About 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid

4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid (PubChem CID 154693938) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
PubChem CID154693938
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
SMILESCc1ccc(C#Cc2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C19H18O2/c1-15-5-7-17(8-6-15)13-14-18-11-9-16(10-12-18)3-2-4-19(20)21/h5-12H,2-4H2,1H3,(H,20,21)
InChIKeyCCRVRBLFGAFXBP-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-(4-methylphenyl)decanoic acid
CID 54262490
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
CID 170468538
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
dodecanedioic acid;1,4-xylene
CID 66586315
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
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-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid (CID 154693938) is 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid is Cc1ccc(C#Cc2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid?
The InChIKey is CCRVRBLFGAFXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-15-5-7-17(8-6-15)13-14-18-11-9-16(10-12-18)3-2-4-19(20)21/h5-12H,2-4H2,1H3,(H,20,21).
What are the key properties of 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid?
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid is sourced from PubChem (CID 154693938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).