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

C29H24Cl2NO7P — CID 75366372

IUPAC[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H23ClNO3P.ClHO4/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;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/b27-26-;
InChIKeyRFNZDVVDHCTIOK-JTHROIFXSA-N
MW600.39 g/mol
LogP0.24
Rot. Bonds7

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

[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (PubChem CID 75366372) has the molecular formula C29H24Cl2NO7P and a molecular weight of 600.39 g/mol. Its IUPAC name is [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
PubChem CID75366372
Molecular FormulaC29H24Cl2NO7P
Molecular Weight600.39 g/mol
Exact Mass599.07
IUPAC Name[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H23ClNO3P.ClHO4/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;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/b27-26-;
InChIKeyRFNZDVVDHCTIOK-JTHROIFXSA-N
XLogP0.24
TPSA147.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.39
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
[(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-1-chloro-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136449
[(E)-1-chloro-3-(3-methylanilino)-2-[(3-methylbenzoyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 45050736
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
CID 75095618
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
[(Z)-2-benzamido-3-(4-methylanilino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium perchlorate
CID 45048502

Frequently Asked Questions

What is the IUPAC name of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The IUPAC name of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (CID 75366372) is [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The canonical SMILES for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is COC(=O)/C(NC(=O)c1ccccc1)=C(\Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The InChIKey is RFNZDVVDHCTIOK-JTHROIFXSA-N. The full InChI is InChI=1S/C29H23ClNO3P.ClHO4/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;2-1(3,4)5/h2-21H,1H3;(H,2,3,4,5)/b27-26-;.
What are the key properties of [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate has a molecular weight of 600.39 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 75366372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).