2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione

C27H18Cl2N2O3 — CID 134227564

IUPAC2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(Cl)ccc1-c1ncc(CN2C(=O)c3ccccc3C2=O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H18Cl2N2O3/c1-34-24-13-19(29)10-11-22(24)25-23(17-6-8-18(28)9-7-17)12-16(14-30-25)15-31-26(32)20-4-2-3-5-21(20)27(31)33/h2-14H,15H2,1H3
InChIKeyUREJXZZOADIIOB-UHFFFAOYSA-N
MW489.36 g/mol
LogP6.53
Rot. Bonds5

About 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 134227564) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID134227564
Molecular FormulaC27H18Cl2N2O3
Molecular Weight489.36 g/mol
Exact Mass488.07
IUPAC Name2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(Cl)ccc1-c1ncc(CN2C(=O)c3ccccc3C2=O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H18Cl2N2O3/c1-34-24-13-19(29)10-11-22(24)25-23(17-6-8-18(28)9-7-17)12-16(14-30-25)15-31-26(32)20-4-2-3-5-21(20)27(31)33/h2-14H,15H2,1H3
InChIKeyUREJXZZOADIIOB-UHFFFAOYSA-N
XLogP6.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
CID 153418731
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 2394651
N-[(5-chloro-2-methoxyphenyl)methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 55415973
N-[(3-chlorophenyl)methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-methylbenzamide
CID 26893001
2-[(5-chloro-2-methyl-3-pyridinyl)methyl]isoindole-1,3-dione
CID 66960207
4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid
CID 134093288
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
CID 23108975
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
4-chloro-1-(3-ethylphenyl)-2-methoxybenzene
CID 122487988

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione (CID 134227564) is 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione is COc1cc(Cl)ccc1-c1ncc(CN2C(=O)c3ccccc3C2=O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is UREJXZZOADIIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c1-34-24-13-19(29)10-11-22(24)25-23(17-6-8-18(28)9-7-17)12-16(14-30-25)15-31-26(32)20-4-2-3-5-21(20)27(31)33/h2-14H,15H2,1H3.
What are the key properties of 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 489.36 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134227564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).