2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C29H21FO — CID 139857665

IUPAC2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)cc1
InChIInChI=1S/C29H21FO/c1-2-19-31-29-17-12-24(13-18-29)8-7-22-3-5-23(6-4-22)9-10-25-11-14-27-21-28(30)16-15-26(27)20-25/h3-6,11-18,20-21H,2,19H2,1H3
InChIKeyMMVISFZSDFXFFF-UHFFFAOYSA-N
MW404.48 g/mol
LogP6.57
Rot. Bonds3

About 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139857665) has the molecular formula C29H21FO and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139857665
Molecular FormulaC29H21FO
Molecular Weight404.48 g/mol
Exact Mass404.16
IUPAC Name2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)cc1
InChIInChI=1S/C29H21FO/c1-2-19-31-29-17-12-24(13-18-29)8-7-22-3-5-23(6-4-22)9-10-25-11-14-27-21-28(30)16-15-26(27)20-25/h3-6,11-18,20-21H,2,19H2,1H3
InChIKeyMMVISFZSDFXFFF-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.57
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-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
CID 23190806
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-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139857665) is 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCOc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)cc1.
What is the InChIKey of 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is MMVISFZSDFXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FO/c1-2-19-31-29-17-12-24(13-18-29)8-7-22-3-5-23(6-4-22)9-10-25-11-14-27-21-28(30)16-15-26(27)20-25/h3-6,11-18,20-21H,2,19H2,1H3.
What are the key properties of 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 404.48 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).