(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone

C19H23OP — CID 18514788

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccccc1
InChIInChI=1S/C19H23OP/c1-13-11-15(19(3,4)5)12-14(2)17(13)18(20)21-16-9-7-6-8-10-16/h6-12,21H,1-5H3
InChIKeyPKKVJKFEEPZNFO-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.75
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone

(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone (PubChem CID 18514788) has the molecular formula C19H23OP and a molecular weight of 298.37 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
PubChem CID18514788
Molecular FormulaC19H23OP
Molecular Weight298.37 g/mol
Exact Mass298.15
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccccc1
InChIInChI=1S/C19H23OP/c1-13-11-15(19(3,4)5)12-14(2)17(13)18(20)21-16-9-7-6-8-10-16/h6-12,21H,1-5H3
InChIKeyPKKVJKFEEPZNFO-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone (CID 18514788) is (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone is Cc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone?
The InChIKey is PKKVJKFEEPZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23OP/c1-13-11-15(19(3,4)5)12-14(2)17(13)18(20)21-16-9-7-6-8-10-16/h6-12,21H,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone?
(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone has a molecular weight of 298.37 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone is sourced from PubChem (CID 18514788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).