1-pentoxy-4-(2-phenylethynyl)benzene

C19H20O — CID 139636214

IUPAC1-pentoxy-4-(2-phenylethynyl)benzene
SMILESCCCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-2-3-7-16-20-19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-15H,2-3,7,16H2,1H3
InChIKeyVPDVSJCSCHSDBU-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.66
Rot. Bonds5

About 1-pentoxy-4-(2-phenylethynyl)benzene

1-pentoxy-4-(2-phenylethynyl)benzene (PubChem CID 139636214) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-pentoxy-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-pentoxy-4-(2-phenylethynyl)benzene
PubChem CID139636214
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-pentoxy-4-(2-phenylethynyl)benzene
SMILESCCCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-2-3-7-16-20-19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-15H,2-3,7,16H2,1H3
InChIKeyVPDVSJCSCHSDBU-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
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

1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
pentoxybenzene;undecane
CID 174778179
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
CID 19993281

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-(2-phenylethynyl)benzene?
The IUPAC name of 1-pentoxy-4-(2-phenylethynyl)benzene (CID 139636214) is 1-pentoxy-4-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-pentoxy-4-(2-phenylethynyl)benzene?
The canonical SMILES for 1-pentoxy-4-(2-phenylethynyl)benzene is CCCCCOc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-pentoxy-4-(2-phenylethynyl)benzene?
The InChIKey is VPDVSJCSCHSDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-2-3-7-16-20-19-14-12-18(13-15-19)11-10-17-8-5-4-6-9-17/h4-6,8-9,12-15H,2-3,7,16H2,1H3.
What are the key properties of 1-pentoxy-4-(2-phenylethynyl)benzene?
1-pentoxy-4-(2-phenylethynyl)benzene has a molecular weight of 264.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 139636214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).