1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one

C22H34ClOP — CID 134920180

IUPAC1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
SMILESCCC(=O)/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H34ClOP/c1-11-17(24)19(23)25-18-15(21(5,6)7)12-14(20(2,3)4)13-16(18)22(8,9)10/h12-13H,11H2,1-10H3
InChIKeySCJBFAJYJIIXSV-UHFFFAOYSA-N
MW380.94 g/mol
LogP6.50
Rot. Bonds3

About 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one

1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one (PubChem CID 134920180) has the molecular formula C22H34ClOP and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
PubChem CID134920180
Molecular FormulaC22H34ClOP
Molecular Weight380.94 g/mol
Exact Mass380.20
IUPAC Name1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
SMILESCCC(=O)/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H34ClOP/c1-11-17(24)19(23)25-18-15(21(5,6)7)12-14(20(2,3)4)13-16(18)22(8,9)10/h12-13H,11H2,1-10H3
InChIKeySCJBFAJYJIIXSV-UHFFFAOYSA-N
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
CID 101267339
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735
(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
lithium [3-oxo-3-(2,4,6-tritert-butylphenyl)propyl]phosphanide
CID 141023172
(2,4,6-tritert-butylphenyl)-[4-(2,4,6-tritert-butylphenyl)phosphanylidenebutylidene]phosphane
CID 101184918
benzene;carbon monoxide;(2,4,6-tritert-butylphenyl)phosphanylideneosmium
CID 134984450
N,2,4,6-tetratert-butylbenzamide
CID 18630063
CID 159036901
CID 159036901
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 134871332
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one?
The IUPAC name of 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one (CID 134920180) is 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one.
What is the SMILES notation for 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one?
The canonical SMILES for 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one is CCC(=O)/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one?
The InChIKey is SCJBFAJYJIIXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClOP/c1-11-17(24)19(23)25-18-15(21(5,6)7)12-14(20(2,3)4)13-16(18)22(8,9)10/h12-13H,11H2,1-10H3.
What are the key properties of 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one?
1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one has a molecular weight of 380.94 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one is sourced from PubChem (CID 134920180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).