3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide

C18H22NO2P — CID 134562397

IUPAC3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
SMILESCOc1cccc2c1P(=O)(C(C)(C)C)CN2c1ccccc1
InChIInChI=1S/C18H22NO2P/c1-18(2,3)22(20)13-19(14-9-6-5-7-10-14)15-11-8-12-16(21-4)17(15)22/h5-12H,13H2,1-4H3
InChIKeyKTZJFLYWNKDPLE-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.59
Rot. Bonds2

About 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide

3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide (PubChem CID 134562397) has the molecular formula C18H22NO2P and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide.

Molecular Properties

Compound Name3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
PubChem CID134562397
Molecular FormulaC18H22NO2P
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
SMILESCOc1cccc2c1P(=O)(C(C)(C)C)CN2c1ccccc1
InChIInChI=1S/C18H22NO2P/c1-18(2,3)22(20)13-19(14-9-6-5-7-10-14)15-11-8-12-16(21-4)17(15)22/h5-12H,13H2,1-4H3
InChIKeyKTZJFLYWNKDPLE-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?
The IUPAC name of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide (CID 134562397) is 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide.
What is the SMILES notation for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?
The canonical SMILES for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide is COc1cccc2c1P(=O)(C(C)(C)C)CN2c1ccccc1.
What is the InChIKey of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?
The InChIKey is KTZJFLYWNKDPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2P/c1-18(2,3)22(20)13-19(14-9-6-5-7-10-14)15-11-8-12-16(21-4)17(15)22/h5-12H,13H2,1-4H3.
What are the key properties of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide?
3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide has a molecular weight of 315.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide is sourced from PubChem (CID 134562397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).