2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium

C31H30FO3+ — CID 3092821

IUPAC2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium
SMILESCCCOc1ccc(-c2cc(C=Cc3ccc(F)cc3)[o+]c(-c3ccc(OCCC)cc3)c2)cc1
InChIInChI=1S/C31H30FO3/c1-3-19-33-28-15-8-24(9-16-28)26-21-30(14-7-23-5-12-27(32)13-6-23)35-31(22-26)25-10-17-29(18-11-25)34-20-4-2/h5-18,21-22H,3-4,19-20H2,1-2H3/q+1
InChIKeyRTMFGOJOAKVDMI-UHFFFAOYSA-N
MW469.58 g/mol
LogP8.78
Rot. Bonds10

About 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium

2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium (PubChem CID 3092821) has the molecular formula C31H30FO3+ and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium
PubChem CID3092821
Molecular FormulaC31H30FO3+
Molecular Weight469.58 g/mol
Exact Mass469.22
IUPAC Name2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium
SMILESCCCOc1ccc(-c2cc(C=Cc3ccc(F)cc3)[o+]c(-c3ccc(OCCC)cc3)c2)cc1
InChIInChI=1S/C31H30FO3/c1-3-19-33-28-15-8-24(9-16-28)26-21-30(14-7-23-5-12-27(32)13-6-23)35-31(22-26)25-10-17-29(18-11-25)34-20-4-2/h5-18,21-22H,3-4,19-20H2,1-2H3/q+1
InChIKeyRTMFGOJOAKVDMI-UHFFFAOYSA-N
XLogP8.78
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,6-bis(4-propoxyphenyl)pyrylium
CID 3092041
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
2,4-bis(4-decoxyphenyl)-6-methylpyrylium
CID 4582686
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
CID 88714386
3-[4-(difluoromethyl)phenyl]-5-propoxybenzaldehyde
CID 172651383
4-[4-amino-3-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]phenyl]-2-[6-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenoxy]hexoxy]aniline
CID 102320597

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium?
The IUPAC name of 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium (CID 3092821) is 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium is CCCOc1ccc(-c2cc(C=Cc3ccc(F)cc3)[o+]c(-c3ccc(OCCC)cc3)c2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium?
The InChIKey is RTMFGOJOAKVDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FO3/c1-3-19-33-28-15-8-24(9-16-28)26-21-30(14-7-23-5-12-27(32)13-6-23)35-31(22-26)25-10-17-29(18-11-25)34-20-4-2/h5-18,21-22H,3-4,19-20H2,1-2H3/q+1.
What are the key properties of 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium?
2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium has a molecular weight of 469.58 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium is sourced from PubChem (CID 3092821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).