(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H15BrClNO4 — CID 2067489

IUPAC(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C23H15BrClNO4/c1-13-19(25)3-2-4-20(13)26-21(27)17-10-7-15(11-18(17)22(26)28)23(29)30-12-14-5-8-16(24)9-6-14/h2-11H,12H2,1H3
InChIKeyIQQPUMAXFIHJEA-UHFFFAOYSA-N
MW484.73 g/mol
LogP5.57
Rot. Bonds4

About (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2067489) has the molecular formula C23H15BrClNO4 and a molecular weight of 484.73 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2067489
Molecular FormulaC23H15BrClNO4
Molecular Weight484.73 g/mol
Exact Mass482.99
IUPAC Name(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C23H15BrClNO4/c1-13-19(25)3-2-4-20(13)26-21(27)17-10-7-15(11-18(17)22(26)28)23(29)30-12-14-5-8-16(24)9-6-14/h2-11H,12H2,1H3
InChIKeyIQQPUMAXFIHJEA-UHFFFAOYSA-N
XLogP5.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4242540
(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2935557
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 983727
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2067489) is (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O.
What is the InChIKey of (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IQQPUMAXFIHJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClNO4/c1-13-19(25)3-2-4-20(13)26-21(27)17-10-7-15(11-18(17)22(26)28)23(29)30-12-14-5-8-16(24)9-6-14/h2-11H,12H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 484.73 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2067489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).