(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium

C34H28N2O2P+ — CID 4165172

IUPAC(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
SMILESO=C(Nc1ccccc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H27N2O2P/c37-33(27-16-6-1-7-17-27)36-32(34(38)35-28-18-8-2-9-19-28)26-39(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-26H,(H-,35,36,37,38)/p+1
InChIKeyOFCTUUKUUNAGKT-UHFFFAOYSA-O
MW527.58 g/mol
LogP5.89
Rot. Bonds8

About (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium

(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium (PubChem CID 4165172) has the molecular formula C34H28N2O2P+ and a molecular weight of 527.58 g/mol. Its IUPAC name is (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium.

Molecular Properties

Compound Name(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
PubChem CID4165172
Molecular FormulaC34H28N2O2P+
Molecular Weight527.58 g/mol
Exact Mass527.19
IUPAC Name(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
SMILESO=C(Nc1ccccc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C34H27N2O2P/c37-33(27-16-6-1-7-17-27)36-32(34(38)35-28-18-8-2-9-19-28)26-39(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-26H,(H-,35,36,37,38)/p+1
InChIKeyOFCTUUKUUNAGKT-UHFFFAOYSA-O
XLogP5.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.89
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

[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
[(Z)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 45047243
[(E)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 51059027
[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 134081617
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
[2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126959504
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
N-[(Z)-3-anilino-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831494
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366

Frequently Asked Questions

What is the IUPAC name of (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium?
The IUPAC name of (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium (CID 4165172) is (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium.
What is the SMILES notation for (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium?
The canonical SMILES for (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium is O=C(Nc1ccccc1)C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium?
The InChIKey is OFCTUUKUUNAGKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H27N2O2P/c37-33(27-16-6-1-7-17-27)36-32(34(38)35-28-18-8-2-9-19-28)26-39(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-26H,(H-,35,36,37,38)/p+1.
What are the key properties of (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium?
(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium has a molecular weight of 527.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium is sourced from PubChem (CID 4165172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).