1-hept-1-ynyl-4-phenoxybenzene

C19H20O — CID 146003733

IUPAC1-hept-1-ynyl-4-phenoxybenzene
SMILESCCCCCC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18/h6,8-9,11-16H,2-5H2,1H3
InChIKeyIQENIHZHQGBJJB-UHFFFAOYSA-N
MW264.37 g/mol
LogP5.41
Rot. Bonds5

About 1-hept-1-ynyl-4-phenoxybenzene

1-hept-1-ynyl-4-phenoxybenzene (PubChem CID 146003733) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-hept-1-ynyl-4-phenoxybenzene.

Molecular Properties

Compound Name1-hept-1-ynyl-4-phenoxybenzene
PubChem CID146003733
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name1-hept-1-ynyl-4-phenoxybenzene
SMILESCCCCCC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20O/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18/h6,8-9,11-16H,2-5H2,1H3
InChIKeyIQENIHZHQGBJJB-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.37
LogP ≤ 55.41
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

tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
CID 102048930
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
2-hex-1-ynylnaphthalene
CID 15311977

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-ynyl-4-phenoxybenzene?
The IUPAC name of 1-hept-1-ynyl-4-phenoxybenzene (CID 146003733) is 1-hept-1-ynyl-4-phenoxybenzene.
What is the SMILES notation for 1-hept-1-ynyl-4-phenoxybenzene?
The canonical SMILES for 1-hept-1-ynyl-4-phenoxybenzene is CCCCCC#Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-hept-1-ynyl-4-phenoxybenzene?
The InChIKey is IQENIHZHQGBJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)20-18-11-8-6-9-12-18/h6,8-9,11-16H,2-5H2,1H3.
What are the key properties of 1-hept-1-ynyl-4-phenoxybenzene?
1-hept-1-ynyl-4-phenoxybenzene has a molecular weight of 264.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-ynyl-4-phenoxybenzene is sourced from PubChem (CID 146003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).