4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol

C31H34O — CID 150408596

IUPAC4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CC=Cc2cccc3cc4ccccc4cc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34O/c1-30(2,3)27-17-21(18-28(29(27)32)31(4,5)6)11-9-14-22-15-10-16-25-19-23-12-7-8-13-24(23)20-26(22)25/h7-10,12-20,32H,11H2,1-6H3
InChIKeyHFHPQANSHBSMHM-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.55
Rot. Bonds3

About 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol

4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol (PubChem CID 150408596) has the molecular formula C31H34O and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol
PubChem CID150408596
Molecular FormulaC31H34O
Molecular Weight422.61 g/mol
Exact Mass422.26
IUPAC Name4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CC=Cc2cccc3cc4ccccc4cc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34O/c1-30(2,3)27-17-21(18-28(29(27)32)31(4,5)6)11-9-14-22-15-10-16-25-19-23-12-7-8-13-24(23)20-26(22)25/h7-10,12-20,32H,11H2,1-6H3
InChIKeyHFHPQANSHBSMHM-UHFFFAOYSA-N
XLogP8.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-(3-phenylprop-2-enyl)phenol
CID 54063316
1-[(E)-pent-1-enyl]anthracene
CID 173041440
1-penta-1,4-dienylanthracene
CID 173210436
1-prop-1-enylanthracene
CID 54542061
4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
CID 176907688
2-[(E)-2-anthracen-1-ylethenyl]-N,N-diethylaniline
CID 87767218
2,3-ditert-butylnaphthalene
CID 14173307
2-[(E)-2-anthracen-1-ylethenyl]aniline
CID 87879813
3-anthracen-1-ylprop-2-enamide
CID 118453469
2-tert-butyl-6-methyl-4-(naphthalen-1-ylmethyl)phenol
CID 20503924
2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
CID 19776189
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-propylphenol
CID 137156216

Frequently Asked Questions

What is the IUPAC name of 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol (CID 150408596) is 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(CC=Cc2cccc3cc4ccccc4cc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol?
The InChIKey is HFHPQANSHBSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O/c1-30(2,3)27-17-21(18-28(29(27)32)31(4,5)6)11-9-14-22-15-10-16-25-19-23-12-7-8-13-24(23)20-26(22)25/h7-10,12-20,32H,11H2,1-6H3.
What are the key properties of 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol?
4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol has a molecular weight of 422.61 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anthracen-1-ylprop-2-enyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 150408596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).