ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane

C19H28NOP — CID 46919526

IUPACditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane
SMILESCOc1ccccc1-n1cccc1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3
InChIKeyJALZQSOGOMZLEK-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.19
Rot. Bonds3

About ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane

ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane (PubChem CID 46919526) has the molecular formula C19H28NOP and a molecular weight of 317.41 g/mol. Its IUPAC name is ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane
PubChem CID46919526
Molecular FormulaC19H28NOP
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Nameditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane
SMILESCOc1ccccc1-n1cccc1P(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3
InChIKeyJALZQSOGOMZLEK-UHFFFAOYSA-N
XLogP5.19
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.19
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 ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane?
The IUPAC name of ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane (CID 46919526) is ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane.
What is the SMILES notation for ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane?
The canonical SMILES for ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane is COc1ccccc1-n1cccc1P(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane?
The InChIKey is JALZQSOGOMZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3.
What are the key properties of ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane?
ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane has a molecular weight of 317.41 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane is sourced from PubChem (CID 46919526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).