3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one

C22H15ClFNO — CID 166821986

IUPAC3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C22H15ClFNO/c23-19-12-11-16(24)13-18(19)21-20-15(7-4-8-17(20)22(26)25-21)10-9-14-5-2-1-3-6-14/h1-13,21H,(H,25,26)/b10-9+
InChIKeyVDQWAIHUNWKAGK-MDZDMXLPSA-N
MW363.82 g/mol
LogP5.48
Rot. Bonds3

About 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one

3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one (PubChem CID 166821986) has the molecular formula C22H15ClFNO and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one
PubChem CID166821986
Molecular FormulaC22H15ClFNO
Molecular Weight363.82 g/mol
Exact Mass363.08
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C22H15ClFNO/c23-19-12-11-16(24)13-18(19)21-20-15(7-4-8-17(20)22(26)25-21)10-9-14-5-2-1-3-6-14/h1-13,21H,(H,25,26)/b10-9+
InChIKeyVDQWAIHUNWKAGK-MDZDMXLPSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4'-Chloro-3-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 57890345
4'-Chloro-2-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130264
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
N-Benzhydryl-2-chlorobenzamide
CID 587609
1-(4-Chlorophenyl)-3-oxoisoindoline
CID 5073852
N-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzamide
CID 2125817
N-[(2-chlorophenyl)methyl]-4-phenylbenzamide
CID 2430746
N-[(2-chlorophenyl)methyl]-2-(2-phenylethyl)benzamide
CID 2574426
2''-Chloro-biphenyl-2-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 44408736
5-[2-[[4-(4-Chlorophenyl)benzoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 122184559
5-(4-Fluorophenyl)-1,2-dihydrobenzo[e]isoindol-3-one
CID 156009702
N-[5,5-bis(4-fluorophenyl)pentyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 162659636

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one (CID 166821986) is 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(/C=C/c3ccccc3)cccc21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is VDQWAIHUNWKAGK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H15ClFNO/c23-19-12-11-16(24)13-18(19)21-20-15(7-4-8-17(20)22(26)25-21)10-9-14-5-2-1-3-6-14/h1-13,21H,(H,25,26)/b10-9+.
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one?
3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 363.82 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-4-[(E)-2-phenylethenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166821986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).