2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone

C23H21ClN2O2 — CID 46178503

IUPAC2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NC(C(=O)N2Cc3ccccc3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-21-12-10-20(11-13-21)25-22(16-6-8-19(24)9-7-16)23(27)26-14-17-4-2-3-5-18(17)15-26/h2-13,22,25H,14-15H2,1H3
InChIKeyOUGVJIMIUPZUBB-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.04
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone

2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone (PubChem CID 46178503) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
PubChem CID46178503
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NC(C(=O)N2Cc3ccccc3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21ClN2O2/c1-28-21-12-10-20(11-13-21)25-22(16-6-8-19(24)9-7-16)23(27)26-14-17-4-2-3-5-18(17)15-26/h2-13,22,25H,14-15H2,1H3
InChIKeyOUGVJIMIUPZUBB-UHFFFAOYSA-N
XLogP5.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
1-(1,3-dihydroisoindol-2-yl)-2-(4-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46178501
(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
CID 175404533
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
CID 143154945
2-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 81146886
(2S)-2-anilino-2-(4-chlorophenyl)acetate
CID 7148177
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone (CID 46178503) is 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone is COc1ccc(NC(C(=O)N2Cc3ccccc3C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone?
The InChIKey is OUGVJIMIUPZUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-21-12-10-20(11-13-21)25-22(16-6-8-19(24)9-7-16)23(27)26-14-17-4-2-3-5-18(17)15-26/h2-13,22,25H,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone?
2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone has a molecular weight of 392.89 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone is sourced from PubChem (CID 46178503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).