[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

C34H26Cl2N2O2P+ — CID 45136449

IUPAC[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25Cl2N2O2P/c35-26-21-23-27(24-22-26)37-34(40)31(38-33(39)25-13-5-1-6-14-25)32(36)41(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H-,37,38,39,40)/p+1/b32-31-
InChIKeyAQHZPYVNDFQGTM-MVJHLKBCSA-O
MW596.47 g/mol
LogP7.11
Rot. Bonds8

About [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium

[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (PubChem CID 45136449) has the molecular formula C34H26Cl2N2O2P+ and a molecular weight of 596.47 g/mol. Its IUPAC name is [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
PubChem CID45136449
Molecular FormulaC34H26Cl2N2O2P+
Molecular Weight596.47 g/mol
Exact Mass595.11
IUPAC Name[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESO=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25Cl2N2O2P/c35-26-21-23-27(24-22-26)37-34(40)31(38-33(39)25-13-5-1-6-14-25)32(36)41(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H-,37,38,39,40)/p+1/b32-31-
InChIKeyAQHZPYVNDFQGTM-MVJHLKBCSA-O
XLogP7.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 57.11
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)-1-chloro-3-(4-methylanilino)-2-[(4-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366399
[2-benzamido-1-chloro-3-(4-methylanilino)-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958881
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3090329
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
CID 45048502
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
[(E)-2-benzamido-3-(4-methylanilino)-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 6217459
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium (CID 45136449) is [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is O=C(Nc1ccc(Cl)cc1)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
The InChIKey is AQHZPYVNDFQGTM-MVJHLKBCSA-O. The full InChI is InChI=1S/C34H25Cl2N2O2P/c35-26-21-23-27(24-22-26)37-34(40)31(38-33(39)25-13-5-1-6-14-25)32(36)41(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H-,37,38,39,40)/p+1/b32-31-.
What are the key properties of [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium?
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium has a molecular weight of 596.47 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 45136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).