[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride

C27H22ClNO2 — CID 44888277

IUPAC[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride
SMILESO=C(OC(/C=C/c1ccccc1)[n+]1ccc(-c2ccccc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H22NO2.ClH/c29-27(25-14-8-3-9-15-25)30-26(17-16-22-10-4-1-5-11-22)28-20-18-24(19-21-28)23-12-6-2-7-13-23;/h1-21,26H;1H/q+1;/p-1/b17-16+;
InChIKeyFQCZFJRSAWKJPI-CMBBICFISA-M
MW427.93 g/mol
LogP2.71
Rot. Bonds6

About [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride

[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride (PubChem CID 44888277) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride.

Molecular Properties

Compound Name[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride
PubChem CID44888277
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride
SMILESO=C(OC(/C=C/c1ccccc1)[n+]1ccc(-c2ccccc2)cc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H22NO2.ClH/c29-27(25-14-8-3-9-15-25)30-26(17-16-22-10-4-1-5-11-22)28-20-18-24(19-21-28)23-12-6-2-7-13-23;/h1-21,26H;1H/q+1;/p-1/b17-16+;
InChIKeyFQCZFJRSAWKJPI-CMBBICFISA-M
XLogP2.71
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
CID 102467284
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
CID 102291207
[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
CID 165413328
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
[(E)-hex-4-en-3-yl] benzoate
CID 134896656
2-benzoyloxy-2-chloroacetic acid
CID 173354746
[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
CID 57245761
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
(2,3-dimethyl-5-phenylpent-4-en-2-yl) prop-2-enoate
CID 174658187
[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate
CID 6712849

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride?
The IUPAC name of [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride (CID 44888277) is [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride.
What is the SMILES notation for [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride?
The canonical SMILES for [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride is O=C(OC(/C=C/c1ccccc1)[n+]1ccc(-c2ccccc2)cc1)c1ccccc1.[Cl-].
What is the InChIKey of [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride?
The InChIKey is FQCZFJRSAWKJPI-CMBBICFISA-M. The full InChI is InChI=1S/C27H22NO2.ClH/c29-27(25-14-8-3-9-15-25)30-26(17-16-22-10-4-1-5-11-22)28-20-18-24(19-21-28)23-12-6-2-7-13-23;/h1-21,26H;1H/q+1;/p-1/b17-16+;.
What are the key properties of [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride?
[(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride has a molecular weight of 427.93 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenyl-1-(4-phenylpyridin-1-ium-1-yl)prop-2-enyl] benzoate chloride is sourced from PubChem (CID 44888277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).