2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene

C30H28O — CID 19912404

IUPAC2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc2cc(C#Cc3ccc(-c4ccc(CCC)cc4)cc3)ccc2c1
InChIInChI=1S/C30H28O/c1-3-5-23-8-13-26(14-9-23)27-15-10-24(11-16-27)6-7-25-12-17-29-22-30(31-20-4-2)19-18-28(29)21-25/h8-19,21-22H,3-5,20H2,1-2H3
InChIKeyKORLZZKGRFTHGU-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.65
Rot. Bonds6

About 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene

2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 19912404) has the molecular formula C30H28O and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
PubChem CID19912404
Molecular FormulaC30H28O
Molecular Weight404.55 g/mol
Exact Mass404.21
IUPAC Name2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc2cc(C#Cc3ccc(-c4ccc(CCC)cc4)cc3)ccc2c1
InChIInChI=1S/C30H28O/c1-3-5-23-8-13-26(14-9-23)27-15-10-24(11-16-27)6-7-25-12-17-29-22-30(31-20-4-2)19-18-28(29)21-25/h8-19,21-22H,3-5,20H2,1-2H3
InChIKeyKORLZZKGRFTHGU-UHFFFAOYSA-N
XLogP7.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene (CID 19912404) is 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene is CCCOc1ccc2cc(C#Cc3ccc(-c4ccc(CCC)cc4)cc3)ccc2c1.
What is the InChIKey of 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is KORLZZKGRFTHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O/c1-3-5-23-8-13-26(14-9-23)27-15-10-24(11-16-27)6-7-25-12-17-29-22-30(31-20-4-2)19-18-28(29)21-25/h8-19,21-22H,3-5,20H2,1-2H3.
What are the key properties of 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene?
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 404.55 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 19912404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).