2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole

C25H35O2P — CID 56627500

IUPAC2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2Cc3ccccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C25H35O2P/c1-23(2,3)18-14-19(24(4,5)6)22(20(15-18)25(7,8)9)27-28-16-17-12-10-11-13-21(17)26-28/h10-15H,16H2,1-9H3
InChIKeyAVUOHRDWLYXCMG-UHFFFAOYSA-N
MW398.53 g/mol
LogP7.86
Rot. Bonds2

About 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole

2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole (PubChem CID 56627500) has the molecular formula C25H35O2P and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole.

Molecular Properties

Compound Name2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole
PubChem CID56627500
Molecular FormulaC25H35O2P
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OP2Cc3ccccc3O2)c(C(C)(C)C)c1
InChIInChI=1S/C25H35O2P/c1-23(2,3)18-14-19(24(4,5)6)22(20(15-18)25(7,8)9)27-28-16-17-12-10-11-13-21(17)26-28/h10-15H,16H2,1-9H3
InChIKeyAVUOHRDWLYXCMG-UHFFFAOYSA-N
XLogP7.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,6-tritert-butylphenoxy)-1,3,2-benzodioxaphosphole
CID 14945673
7-tert-butyl-2-(2,6-ditert-butyl-4-methylphenoxy)-3H-1,2-benzoxaphosphole
CID 56620541
6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
CID 16756577
6-[2-tert-butyl-4,6-bis(2-methylheptan-2-yl)phenoxy]benzo[c][2,1]benzoxaphosphinine
CID 23454640
1,3-ditert-butyl-9H-fluorene
CID 175163483
6-[2-[2-(7H-benzo[d][1,2]benzoxaphosphepin-6-yloxy)-3,5,6-trimethylphenyl]-3,4,6-trimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 59931144
5-ethyl-5-propyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
CID 71218588
7-tert-butyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
CID 176640618
13-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)phenyl]phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 10931126
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 158305230
(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
CID 70555095
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole?
The IUPAC name of 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole (CID 56627500) is 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole.
What is the SMILES notation for 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole?
The canonical SMILES for 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole is CC(C)(C)c1cc(C(C)(C)C)c(OP2Cc3ccccc3O2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole?
The InChIKey is AVUOHRDWLYXCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O2P/c1-23(2,3)18-14-19(24(4,5)6)22(20(15-18)25(7,8)9)27-28-16-17-12-10-11-13-21(17)26-28/h10-15H,16H2,1-9H3.
What are the key properties of 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole?
2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole has a molecular weight of 398.53 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-tritert-butylphenoxy)-3H-1,2-benzoxaphosphole is sourced from PubChem (CID 56627500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).