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

C18H22NOP — CID 134562504

IUPAC3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole
SMILESCOc1cccc2c1P(C(C)(C)C)CN2c1ccccc1
InChIInChI=1S/C18H22NOP/c1-18(2,3)21-13-19(14-9-6-5-7-10-14)15-11-8-12-16(20-4)17(15)21/h5-12H,13H2,1-4H3
InChIKeyPREQAUXYFVKGJQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.71
Rot. Bonds2

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

3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole (PubChem CID 134562504) has the molecular formula C18H22NOP and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole.

Molecular Properties

Compound Name3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole
PubChem CID134562504
Molecular FormulaC18H22NOP
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole
SMILESCOc1cccc2c1P(C(C)(C)C)CN2c1ccccc1
InChIInChI=1S/C18H22NOP/c1-18(2,3)21-13-19(14-9-6-5-7-10-14)15-11-8-12-16(20-4)17(15)21/h5-12H,13H2,1-4H3
InChIKeyPREQAUXYFVKGJQ-UHFFFAOYSA-N
XLogP4.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1,3-benzazaphosphole?
The IUPAC name of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole (CID 134562504) is 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole.
What is the SMILES notation for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?
The canonical SMILES for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole is COc1cccc2c1P(C(C)(C)C)CN2c1ccccc1.
What is the InChIKey of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?
The InChIKey is PREQAUXYFVKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NOP/c1-18(2,3)21-13-19(14-9-6-5-7-10-14)15-11-8-12-16(20-4)17(15)21/h5-12H,13H2,1-4H3.
What are the key properties of 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole?
3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole has a molecular weight of 299.35 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxy-1-phenyl-2H-1,3-benzazaphosphole is sourced from PubChem (CID 134562504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).