2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene

C29H34O — CID 19912302

IUPAC2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3cc(OCCCC)ccc3c2)cc1
InChIInChI=1S/C29H34O/c1-3-5-7-8-9-10-24-11-13-25(14-12-24)15-16-26-17-18-28-23-29(30-21-6-4-2)20-19-27(28)22-26/h11-14,17-20,22-23H,3-10,21H2,1-2H3
InChIKeyXVTRHEVIDSIBRY-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.93
Rot. Bonds10

About 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene

2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 19912302) has the molecular formula C29H34O and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID19912302
Molecular FormulaC29H34O
Molecular Weight398.59 g/mol
Exact Mass398.26
IUPAC Name2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3cc(OCCCC)ccc3c2)cc1
InChIInChI=1S/C29H34O/c1-3-5-7-8-9-10-24-11-13-25(14-12-24)15-16-26-17-18-28-23-29(30-21-6-4-2)20-19-27(28)22-26/h11-14,17-20,22-23H,3-10,21H2,1-2H3
InChIKeyXVTRHEVIDSIBRY-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.93
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

2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 19912302) is 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3cc(OCCCC)ccc3c2)cc1.
What is the InChIKey of 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The InChIKey is XVTRHEVIDSIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O/c1-3-5-7-8-9-10-24-11-13-25(14-12-24)15-16-26-17-18-28-23-29(30-21-6-4-2)20-19-27(28)22-26/h11-14,17-20,22-23H,3-10,21H2,1-2H3.
What are the key properties of 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 398.59 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 19912302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).