2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol

C21H23FO2 — CID 58721263

IUPAC2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
SMILESCCCCCCCOc1ccc(C#Cc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C21H23FO2/c1-2-3-4-5-6-15-24-19-12-9-17(10-13-19)7-8-18-11-14-21(23)20(22)16-18/h9-14,16,23H,2-6,15H2,1H3
InChIKeyMFTSAWXYOMGSPO-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.28
Rot. Bonds7

About 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol

2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol (PubChem CID 58721263) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
PubChem CID58721263
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
SMILESCCCCCCCOc1ccc(C#Cc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C21H23FO2/c1-2-3-4-5-6-15-24-19-12-9-17(10-13-19)7-8-18-11-14-21(23)20(22)16-18/h9-14,16,23H,2-6,15H2,1H3
InChIKeyMFTSAWXYOMGSPO-UHFFFAOYSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol?
The IUPAC name of 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol (CID 58721263) is 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol.
What is the SMILES notation for 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol?
The canonical SMILES for 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol is CCCCCCCOc1ccc(C#Cc2ccc(O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol?
The InChIKey is MFTSAWXYOMGSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-2-3-4-5-6-15-24-19-12-9-17(10-13-19)7-8-18-11-14-21(23)20(22)16-18/h9-14,16,23H,2-6,15H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol?
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol has a molecular weight of 326.41 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol is sourced from PubChem (CID 58721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).