5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol

C20H22O2 — CID 71488584

IUPAC5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
SMILESCc1ccc(/C=C/C=C/c2cc(O)c(C(C)C)c(O)c2)cc1
InChIInChI=1S/C20H22O2/c1-14(2)20-18(21)12-17(13-19(20)22)7-5-4-6-16-10-8-15(3)9-11-16/h4-14,21-22H,1-3H3/b6-4+,7-5+
InChIKeyLKNISPQNZZMHEE-YDFGWWAZSA-N
MW294.39 g/mol
LogP5.26
Rot. Bonds4

About 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol

5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol (PubChem CID 71488584) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
PubChem CID71488584
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol
SMILESCc1ccc(/C=C/C=C/c2cc(O)c(C(C)C)c(O)c2)cc1
InChIInChI=1S/C20H22O2/c1-14(2)20-18(21)12-17(13-19(20)22)7-5-4-6-16-10-8-15(3)9-11-16/h4-14,21-22H,1-3H3/b6-4+,7-5+
InChIKeyLKNISPQNZZMHEE-YDFGWWAZSA-N
XLogP5.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol (CID 71488584) is 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol is Cc1ccc(/C=C/C=C/c2cc(O)c(C(C)C)c(O)c2)cc1.
What is the InChIKey of 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol?
The InChIKey is LKNISPQNZZMHEE-YDFGWWAZSA-N. The full InChI is InChI=1S/C20H22O2/c1-14(2)20-18(21)12-17(13-19(20)22)7-5-4-6-16-10-8-15(3)9-11-16/h4-14,21-22H,1-3H3/b6-4+,7-5+.
What are the key properties of 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol?
5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol has a molecular weight of 294.39 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]-2-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 71488584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).