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

C29H24ClNO3P+ — CID 45136448

IUPAC[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23ClNO3P/c1-34-29(33)26(31-28(32)22-14-6-2-7-15-22)27(30)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/p+1/b27-26-
InChIKeyWVHOXFIWAHESBA-RQZHXJHFSA-O
MW500.94 g/mol
LogP4.99
Rot. Bonds7

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

[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium (PubChem CID 45136448) has the molecular formula C29H24ClNO3P+ and a molecular weight of 500.94 g/mol. Its IUPAC name is [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
PubChem CID45136448
Molecular FormulaC29H24ClNO3P+
Molecular Weight500.94 g/mol
Exact Mass500.12
IUPAC Name[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23ClNO3P/c1-34-29(33)26(31-28(32)22-14-6-2-7-15-22)27(30)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/p+1/b27-26-
InChIKeyWVHOXFIWAHESBA-RQZHXJHFSA-O
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 perchlorate
CID 75366372
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
CID 75095618
[(E)-2-benzamido-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[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
methyl 2-benzamido-3-(4-methoxyphenyl)but-2-enoate
CID 85197685
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium (CID 45136448) is [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium is COC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
The InChIKey is WVHOXFIWAHESBA-RQZHXJHFSA-O. The full InChI is InChI=1S/C29H23ClNO3P/c1-34-29(33)26(31-28(32)22-14-6-2-7-15-22)27(30)35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3/p+1/b27-26-.
What are the key properties of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium?
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium has a molecular weight of 500.94 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 45136448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).