[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium

C28H22ClNO3P+ — CID 45148539

IUPAC[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
SMILESO=C(O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21ClNO3P/c29-26(25(28(32)33)30-27(31)21-13-5-1-6-14-21)34(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H-,30,31,32,33)/p+1/b26-25-
InChIKeyOQYABNUUDXZGCY-QPLCGJKRSA-O
MW486.92 g/mol
LogP4.90
Rot. Bonds7

About [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium

[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium (PubChem CID 45148539) has the molecular formula C28H22ClNO3P+ and a molecular weight of 486.92 g/mol. Its IUPAC name is [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
PubChem CID45148539
Molecular FormulaC28H22ClNO3P+
Molecular Weight486.92 g/mol
Exact Mass486.10
IUPAC Name[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
SMILESO=C(O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21ClNO3P/c29-26(25(28(32)33)30-27(31)21-13-5-1-6-14-21)34(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H-,30,31,32,33)/p+1/b26-25-
InChIKeyOQYABNUUDXZGCY-QPLCGJKRSA-O
XLogP4.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
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

[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958881
[(E)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366399
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium (CID 45148539) is [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium is O=C(O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium?
The InChIKey is OQYABNUUDXZGCY-QPLCGJKRSA-O. The full InChI is InChI=1S/C28H21ClNO3P/c29-26(25(28(32)33)30-27(31)21-13-5-1-6-14-21)34(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,(H-,30,31,32,33)/p+1/b26-25-.
What are the key properties of [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium?
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium has a molecular weight of 486.92 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium is sourced from PubChem (CID 45148539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).