2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one

C32H36O2 — CID 139155419

IUPAC2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21
InChIInChI=1S/C18H14O.C14H22O/c19-18-15-8-4-2-6-13(15)11-17(18)16-10-9-12-5-1-3-7-14(12)16;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h1-8H,9-11H2;7-9,15H,1-6H3/b17-16+;
InChIKeyKYSXOWNHUJWRNH-CMBBICFISA-N
MW452.64 g/mol
LogP7.81
Rot. Bonds

About 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one

2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one (PubChem CID 139155419) has the molecular formula C32H36O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one.

Molecular Properties

Compound Name2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one
PubChem CID139155419
Molecular FormulaC32H36O2
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Name2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21
InChIInChI=1S/C18H14O.C14H22O/c19-18-15-8-4-2-6-13(15)11-17(18)16-10-9-12-5-1-3-7-14(12)16;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h1-8H,9-11H2;7-9,15H,1-6H3/b17-16+;
InChIKeyKYSXOWNHUJWRNH-CMBBICFISA-N
XLogP7.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The IUPAC name of 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one (CID 139155419) is 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one.
What is the SMILES notation for 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The canonical SMILES for 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one is CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21.
What is the InChIKey of 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
The InChIKey is KYSXOWNHUJWRNH-CMBBICFISA-N. The full InChI is InChI=1S/C18H14O.C14H22O/c19-18-15-8-4-2-6-13(15)11-17(18)16-10-9-12-5-1-3-7-14(12)16;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h1-8H,9-11H2;7-9,15H,1-6H3/b17-16+;.
What are the key properties of 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one?
2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one has a molecular weight of 452.64 g/mol, XLogP of 7.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one is sourced from PubChem (CID 139155419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).