[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate

C33H25Cl2FNO5P — CID 45048396

IUPAC[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
SMILESO=C(NC(=C(Cl)c1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H24ClFNOP.ClHO4/c34-31(25-21-23-27(35)24-22-25)33(36-32(37)26-13-5-1-6-14-26)38(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24H;(H,2,3,4,5)
InChIKeyBLPNKCHWLQXAFV-UHFFFAOYSA-N
MW636.44 g/mol
LogP2.36
Rot. Bonds7

About [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate

[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate (PubChem CID 45048396) has the molecular formula C33H25Cl2FNO5P and a molecular weight of 636.44 g/mol. Its IUPAC name is [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
PubChem CID45048396
Molecular FormulaC33H25Cl2FNO5P
Molecular Weight636.44 g/mol
Exact Mass635.08
IUPAC Name[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
SMILESO=C(NC(=C(Cl)c1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H24ClFNOP.ClHO4/c34-31(25-21-23-27(35)24-22-25)33(36-32(37)26-13-5-1-6-14-26)38(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24H;(H,2,3,4,5)
InChIKeyBLPNKCHWLQXAFV-UHFFFAOYSA-N
XLogP2.36
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate
CID 90489741
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium;perchloric acid
CID 126958406
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539

Frequently Asked Questions

What is the IUPAC name of [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate?
The IUPAC name of [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate (CID 45048396) is [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate?
The canonical SMILES for [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate is O=C(NC(=C(Cl)c1ccc(F)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate?
The InChIKey is BLPNKCHWLQXAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClFNOP.ClHO4/c34-31(25-21-23-27(35)24-22-25)33(36-32(37)26-13-5-1-6-14-26)38(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30;2-1(3,4)5/h1-24H;(H,2,3,4,5).
What are the key properties of [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate?
[1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate has a molecular weight of 636.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 45048396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).