(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol

C23H28ClO2+ — CID 137292672

IUPAC(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol
SMILESCC(C)(C)c1cc(/C=C/C=C(/O)c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1
InChIInChI=1S/C23H27ClO2/c1-22(2,3)20-14-16(15-21(26-20)23(4,5)6)8-7-9-19(25)17-10-12-18(24)13-11-17/h7-15H,1-6H3/p+1/b8-7+,19-9+
InChIKeyGVBGACRPHCHDHQ-WKOGJKATSA-O
MW371.93 g/mol
LogP7.42
Rot. Bonds3

About (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol

(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol (PubChem CID 137292672) has the molecular formula C23H28ClO2+ and a molecular weight of 371.93 g/mol. Its IUPAC name is (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol
PubChem CID137292672
Molecular FormulaC23H28ClO2+
Molecular Weight371.93 g/mol
Exact Mass371.18
IUPAC Name(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol
SMILESCC(C)(C)c1cc(/C=C/C=C(/O)c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1
InChIInChI=1S/C23H27ClO2/c1-22(2,3)20-14-16(15-21(26-20)23(4,5)6)8-7-9-19(25)17-10-12-18(24)13-11-17/h7-15H,1-6H3/p+1/b8-7+,19-9+
InChIKeyGVBGACRPHCHDHQ-WKOGJKATSA-O
XLogP7.42
TPSA31.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.93
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z,3E)-1-(4-chlorophenyl)penta-1,3-dien-1-ol
CID 142112185
2,6-ditert-butyl-4-(4-chlorophenyl)pyrylium tetrafluoroborate
CID 45045075
2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
CID 53422956
2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
CID 6261641
4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate
CID 45045012
2-(2,4-dichlorophenyl)propan-2-ol
CID 67803482
4-(4-chlorophenyl)-3,6-diethylocta-4,5-dien-3-ol
CID 134959293
4-chloro(13C)benzoic acid
CID 66995527
1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
1-tert-butyl-4-[1-(4-chlorophenyl)-2-phenylselanylethenyl]benzene
CID 151338650
4-chlorobenzoic acid;fluoromethane
CID 174932068
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol?
The IUPAC name of (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol (CID 137292672) is (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol.
What is the SMILES notation for (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol?
The canonical SMILES for (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol is CC(C)(C)c1cc(/C=C/C=C(/O)c2ccc(Cl)cc2)cc(C(C)(C)C)[o+]1.
What is the InChIKey of (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol?
The InChIKey is GVBGACRPHCHDHQ-WKOGJKATSA-O. The full InChI is InChI=1S/C23H27ClO2/c1-22(2,3)20-14-16(15-21(26-20)23(4,5)6)8-7-9-19(25)17-10-12-18(24)13-11-17/h7-15H,1-6H3/p+1/b8-7+,19-9+.
What are the key properties of (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol?
(1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol has a molecular weight of 371.93 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-(4-chlorophenyl)-4-(2,6-ditert-butylpyrylium-4-yl)buta-1,3-dien-1-ol is sourced from PubChem (CID 137292672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).