ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane

C22H35OP — CID 122398881

IUPACditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane
SMILESC=C(C)c1cccc(/C(C)=C/CP(C(C)(C)C)C(C)(C)C)c1OC
InChIInChI=1S/C22H35OP/c1-16(2)18-12-11-13-19(20(18)23-10)17(3)14-15-24(21(4,5)6)22(7,8)9/h11-14H,1,15H2,2-10H3/b17-14+
InChIKeyILZDLAVZYKFUFA-SAPNQHFASA-N
MW346.50 g/mol
LogP7.21
Rot. Bonds5

About ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane

ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane (PubChem CID 122398881) has the molecular formula C22H35OP and a molecular weight of 346.50 g/mol. Its IUPAC name is ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane
PubChem CID122398881
Molecular FormulaC22H35OP
Molecular Weight346.50 g/mol
Exact Mass346.24
IUPAC Nameditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane
SMILESC=C(C)c1cccc(/C(C)=C/CP(C(C)(C)C)C(C)(C)C)c1OC
InChIInChI=1S/C22H35OP/c1-16(2)18-12-11-13-19(20(18)23-10)17(3)14-15-24(21(4,5)6)22(7,8)9/h11-14H,1,15H2,2-10H3/b17-14+
InChIKeyILZDLAVZYKFUFA-SAPNQHFASA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane?
The IUPAC name of ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane (CID 122398881) is ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane.
What is the SMILES notation for ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane?
The canonical SMILES for ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane is C=C(C)c1cccc(/C(C)=C/CP(C(C)(C)C)C(C)(C)C)c1OC.
What is the InChIKey of ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane?
The InChIKey is ILZDLAVZYKFUFA-SAPNQHFASA-N. The full InChI is InChI=1S/C22H35OP/c1-16(2)18-12-11-13-19(20(18)23-10)17(3)14-15-24(21(4,5)6)22(7,8)9/h11-14H,1,15H2,2-10H3/b17-14+.
What are the key properties of ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane?
ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane has a molecular weight of 346.50 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(E)-3-(2-methoxy-3-prop-1-en-2-ylphenyl)but-2-enyl]phosphane is sourced from PubChem (CID 122398881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).