4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one

C22H24O2 — CID 157497221

IUPAC4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)cc1
InChIInChI=1S/C22H24O2/c1-4-15-24-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)16-18(3)23/h7-14,17H,4,15-16H2,1-3H3
InChIKeyBXZBNQLDFQPQDO-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.96
Rot. Bonds6

About 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one

4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one (PubChem CID 157497221) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
PubChem CID157497221
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)cc1
InChIInChI=1S/C22H24O2/c1-4-15-24-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)16-18(3)23/h7-14,17H,4,15-16H2,1-3H3
InChIKeyBXZBNQLDFQPQDO-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-methoxy-4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
CID 161360444
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]hex-1-en-3-one
CID 159134115
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
CID 161150482
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
CID 148789418
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
1-(1-hydroperoxyethyl)-4-propoxybenzene
CID 11241018
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
(2R)-2-(4-propoxyphenyl)butanedioate
CID 7037635
N-[2-methyl-2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]propyl]acetamide
CID 66635233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The IUPAC name of 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one (CID 157497221) is 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one.
What is the SMILES notation for 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The canonical SMILES for 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one is CCCOc1ccc(C#Cc2ccc(C(C)CC(C)=O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
The InChIKey is BXZBNQLDFQPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-4-15-24-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)16-18(3)23/h7-14,17H,4,15-16H2,1-3H3.
What are the key properties of 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one?
4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one has a molecular weight of 320.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one is sourced from PubChem (CID 157497221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).