2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol

C21H22O2 — CID 90810234

IUPAC2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol
SMILESCc1c(Cc2ccc(C(C)C)cc2)c(O)c2ccccc2c1O
InChIInChI=1S/C21H22O2/c1-13(2)16-10-8-15(9-11-16)12-19-14(3)20(22)17-6-4-5-7-18(17)21(19)23/h4-11,13,22-23H,12H2,1-3H3
InChIKeyXEYRZQXLFBRZFH-UHFFFAOYSA-N
MW306.40 g/mol
LogP5.27
Rot. Bonds3

About 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol

2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol (PubChem CID 90810234) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol
PubChem CID90810234
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol
SMILESCc1c(Cc2ccc(C(C)C)cc2)c(O)c2ccccc2c1O
InChIInChI=1S/C21H22O2/c1-13(2)16-10-8-15(9-11-16)12-19-14(3)20(22)17-6-4-5-7-18(17)21(19)23/h4-11,13,22-23H,12H2,1-3H3
InChIKeyXEYRZQXLFBRZFH-UHFFFAOYSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol?
The IUPAC name of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol (CID 90810234) is 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol.
What is the SMILES notation for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol?
The canonical SMILES for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol is Cc1c(Cc2ccc(C(C)C)cc2)c(O)c2ccccc2c1O.
What is the InChIKey of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol?
The InChIKey is XEYRZQXLFBRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-13(2)16-10-8-15(9-11-16)12-19-14(3)20(22)17-6-4-5-7-18(17)21(19)23/h4-11,13,22-23H,12H2,1-3H3.
What are the key properties of 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol?
2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol has a molecular weight of 306.40 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-propan-2-ylphenyl)methyl]naphthalene-1,4-diol is sourced from PubChem (CID 90810234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).