2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione

C18H13Cl2NO4 — CID 2648987

IUPAC2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione
SMILESCOc1ccc(C(C)=O)cc1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H13Cl2NO4/c1-9(22)10-3-4-16(25-2)11(5-10)8-21-17(23)12-6-14(19)15(20)7-13(12)18(21)24/h3-7H,8H2,1-2H3
InChIKeyKJVVFWXKINGKJP-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.00
Rot. Bonds4

About 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione

2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 2648987) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione
PubChem CID2648987
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione
SMILESCOc1ccc(C(C)=O)cc1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H13Cl2NO4/c1-9(22)10-3-4-16(25-2)11(5-10)8-21-17(23)12-6-14(19)15(20)7-13(12)18(21)24/h3-7H,8H2,1-2H3
InChIKeyKJVVFWXKINGKJP-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione with MolForge

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Related Compounds

1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
3-[(5-acetyl-2-methoxyphenyl)methyl]-5,5-dicyclopropylimidazolidine-2,4-dione
CID 51106612
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
(5R)-3-[(5-acetyl-2-methoxyphenyl)methyl]-5-cyclohexylimidazolidine-2,4-dione
CID 2694541
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80580041
1-[3-[(4-aminotriazol-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 79543080
(5R)-3-[(5-acetyl-2-methoxyphenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 2128781
(5R)-3-[(5-acetyl-2-methoxyphenyl)methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2530515

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione (CID 2648987) is 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione is COc1ccc(C(C)=O)cc1CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione?
The InChIKey is KJVVFWXKINGKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-9(22)10-3-4-16(25-2)11(5-10)8-21-17(23)12-6-14(19)15(20)7-13(12)18(21)24/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione?
2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 378.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methyl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 2648987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).