(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone

C28H30ClO5P — CID 70014948

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
SMILESCOc1ccc(Cl)c(OC)c1C(=O)P(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C28H30ClO5P/c1-17-15-19(28(3,4)5)16-18(2)23(17)26(30)35(32,20-11-9-8-10-12-20)27(31)24-22(33-6)14-13-21(29)25(24)34-7/h8-16H,1-7H3
InChIKeyLGAJKWGPYJEKIB-UHFFFAOYSA-N
MW512.97 g/mol
LogP6.94
Rot. Bonds7

About (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone

(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone (PubChem CID 70014948) has the molecular formula C28H30ClO5P and a molecular weight of 512.97 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
PubChem CID70014948
Molecular FormulaC28H30ClO5P
Molecular Weight512.97 g/mol
Exact Mass512.15
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
SMILESCOc1ccc(Cl)c(OC)c1C(=O)P(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C28H30ClO5P/c1-17-15-19(28(3,4)5)16-18(2)23(17)26(30)35(32,20-11-9-8-10-12-20)27(31)24-22(33-6)14-13-21(29)25(24)34-7/h8-16H,1-7H3
InChIKeyLGAJKWGPYJEKIB-UHFFFAOYSA-N
XLogP6.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone (CID 70014948) is (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone is COc1ccc(Cl)c(OC)c1C(=O)P(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone?
The InChIKey is LGAJKWGPYJEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClO5P/c1-17-15-19(28(3,4)5)16-18(2)23(17)26(30)35(32,20-11-9-8-10-12-20)27(31)24-22(33-6)14-13-21(29)25(24)34-7/h8-16H,1-7H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone?
(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone has a molecular weight of 512.97 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone is sourced from PubChem (CID 70014948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).