ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane

C17H25OP — CID 102405659

IUPACditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
SMILESCOc1ccc(C#CP(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C17H25OP/c1-16(2,3)19(17(4,5)6)13-12-14-8-10-15(18-7)11-9-14/h8-11H,1-7H3
InChIKeyDMJHAYVKVIJXNB-UHFFFAOYSA-N
MW276.36 g/mol
LogP5.08
Rot. Bonds1

About ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane

ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane (PubChem CID 102405659) has the molecular formula C17H25OP and a molecular weight of 276.36 g/mol. Its IUPAC name is ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
PubChem CID102405659
Molecular FormulaC17H25OP
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Nameditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
SMILESCOc1ccc(C#CP(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C17H25OP/c1-16(2,3)19(17(4,5)6)13-12-14-8-10-15(18-7)11-9-14/h8-11H,1-7H3
InChIKeyDMJHAYVKVIJXNB-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
dichlororuthenium;tetrakis(2-(4-methoxyphenyl)ethynyl-diphenylphosphane)
CID 11982893
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane?
The IUPAC name of ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane (CID 102405659) is ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane.
What is the SMILES notation for ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane?
The canonical SMILES for ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane is COc1ccc(C#CP(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane?
The InChIKey is DMJHAYVKVIJXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25OP/c1-16(2,3)19(17(4,5)6)13-12-14-8-10-15(18-7)11-9-14/h8-11H,1-7H3.
What are the key properties of ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane?
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane has a molecular weight of 276.36 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane is sourced from PubChem (CID 102405659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).