tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate

C25H25O2P — CID 102157205

IUPACtert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-25(2,3)27-24(26)19-18-20-12-10-11-17-23(20)28(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-19H,1-3H3/b19-18+
InChIKeyVXMGRUBLWUNLJB-VHEBQXMUSA-N
MW388.45 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate

tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate (PubChem CID 102157205) has the molecular formula C25H25O2P and a molecular weight of 388.45 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
PubChem CID102157205
Molecular FormulaC25H25O2P
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Nametert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O2P/c1-25(2,3)27-24(26)19-18-20-12-10-11-17-23(20)28(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-19H,1-3H3/b19-18+
InChIKeyVXMGRUBLWUNLJB-VHEBQXMUSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331865
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
CID 67896338
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate (CID 102157205) is tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate?
The InChIKey is VXMGRUBLWUNLJB-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H25O2P/c1-25(2,3)27-24(26)19-18-20-12-10-11-17-23(20)28(21-13-6-4-7-14-21)22-15-8-5-9-16-22/h4-19H,1-3H3/b19-18+.
What are the key properties of tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate?
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate has a molecular weight of 388.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate is sourced from PubChem (CID 102157205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).