5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid

C29H29ClO2 — CID 147652068

IUPAC5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid
SMILESCc1ccc(CC(C#Cc2ccc(CCCCC(=O)O)cc2)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C29H29ClO2/c1-21-7-8-25(19-22(21)2)20-27(26-15-17-28(30)18-16-26)14-13-24-11-9-23(10-12-24)5-3-4-6-29(31)32/h7-12,15-19,27H,3-6,20H2,1-2H3,(H,31,32)
InChIKeyGJRSVINEPKUCOZ-UHFFFAOYSA-N
MW445.00 g/mol
LogP7.13
Rot. Bonds8

About 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid

5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid (PubChem CID 147652068) has the molecular formula C29H29ClO2 and a molecular weight of 445.00 g/mol. Its IUPAC name is 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid
PubChem CID147652068
Molecular FormulaC29H29ClO2
Molecular Weight445.00 g/mol
Exact Mass444.19
IUPAC Name5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid
SMILESCc1ccc(CC(C#Cc2ccc(CCCCC(=O)O)cc2)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C29H29ClO2/c1-21-7-8-25(19-22(21)2)20-27(26-15-17-28(30)18-16-26)14-13-24-11-9-23(10-12-24)5-3-4-6-29(31)32/h7-12,15-19,27H,3-6,20H2,1-2H3,(H,31,32)
InChIKeyGJRSVINEPKUCOZ-UHFFFAOYSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
CID 67962043
5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
CID 157410806
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde
CID 90139517
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
CID 18954428
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
10-(4-methylphenyl)decanoic acid
CID 54262490
1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 63414512
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid (CID 147652068) is 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid is Cc1ccc(CC(C#Cc2ccc(CCCCC(=O)O)cc2)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid?
The InChIKey is GJRSVINEPKUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO2/c1-21-7-8-25(19-22(21)2)20-27(26-15-17-28(30)18-16-26)14-13-24-11-9-23(10-12-24)5-3-4-6-29(31)32/h7-12,15-19,27H,3-6,20H2,1-2H3,(H,31,32).
What are the key properties of 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid?
5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid has a molecular weight of 445.00 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid is sourced from PubChem (CID 147652068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).