2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium

C29H25NO2P+ — CID 162786981

IUPAC2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
SMILESO=C(O)/C=C/c1cccc(/N=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24NO2P/c31-29(32)20-19-24-11-10-12-25(23-24)30-21-22-33(26-13-4-1-5-14-26,27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-21,23H,22H2/p+1/b20-19+,30-21+
InChIKeyQBDDDHVDKYJXGH-MDJXPKETSA-O
MW450.50 g/mol
LogP5.48
Rot. Bonds8

About 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium

2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium (PubChem CID 162786981) has the molecular formula C29H25NO2P+ and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
PubChem CID162786981
Molecular FormulaC29H25NO2P+
Molecular Weight450.50 g/mol
Exact Mass450.16
IUPAC Name2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
SMILESO=C(O)/C=C/c1cccc(/N=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24NO2P/c31-29(32)20-19-24-11-10-12-25(23-24)30-21-22-33(26-13-4-1-5-14-26,27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-21,23H,22H2/p+1/b20-19+,30-21+
InChIKeyQBDDDHVDKYJXGH-MDJXPKETSA-O
XLogP5.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 4667632
3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
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(Z)-3-phenylprop-2-enoic acid
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3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70112774
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
CID 799964
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium?
The IUPAC name of 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium (CID 162786981) is 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium.
What is the SMILES notation for 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium?
The canonical SMILES for 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium is O=C(O)/C=C/c1cccc(/N=C/C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium?
The InChIKey is QBDDDHVDKYJXGH-MDJXPKETSA-O. The full InChI is InChI=1S/C29H24NO2P/c31-29(32)20-19-24-11-10-12-25(23-24)30-21-22-33(26-13-4-1-5-14-26,27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-21,23H,22H2/p+1/b20-19+,30-21+.
What are the key properties of 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium?
2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium has a molecular weight of 450.50 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium is sourced from PubChem (CID 162786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).