4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one

C28H26O — CID 89276893

IUPAC4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one
SMILESC=CC(=O)C(C)c1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C28H26O/c1-4-6-22-11-17-26(18-12-22)27-19-13-24(14-20-27)8-7-23-9-15-25(16-10-23)21(3)28(29)5-2/h5,9-21H,2,4,6H2,1,3H3
InChIKeyATMARVQXAQYKKP-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.56
Rot. Bonds6

About 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one

4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one (PubChem CID 89276893) has the molecular formula C28H26O and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one
PubChem CID89276893
Molecular FormulaC28H26O
Molecular Weight378.52 g/mol
Exact Mass378.20
IUPAC Name4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one
SMILESC=CC(=O)C(C)c1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C28H26O/c1-4-6-22-11-17-26(18-12-22)27-19-13-24(14-20-27)8-7-23-9-15-25(16-10-23)21(3)28(29)5-2/h5,9-21H,2,4,6H2,1,3H3
InChIKeyATMARVQXAQYKKP-UHFFFAOYSA-N
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-propylphenyl)propanoic acid
CID 14880971
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
[4-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 20751934
5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
CID 138963364
(4-propylphenyl) 4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]benzoate
CID 58987380
methyl 2-(4-propylphenyl)propanoate
CID 62801402
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 18940037
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-(4-propylphenyl)prop-2-en-1-ol
CID 83635929
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one?
The IUPAC name of 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one (CID 89276893) is 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one.
What is the SMILES notation for 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one?
The canonical SMILES for 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one is C=CC(=O)C(C)c1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one?
The InChIKey is ATMARVQXAQYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O/c1-4-6-22-11-17-26(18-12-22)27-19-13-24(14-20-27)8-7-23-9-15-25(16-10-23)21(3)28(29)5-2/h5,9-21H,2,4,6H2,1,3H3.
What are the key properties of 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one?
4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one has a molecular weight of 378.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-propylphenyl)phenyl]ethynyl]phenyl]pent-1-en-3-one is sourced from PubChem (CID 89276893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).