2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H21NO5 — CID 7187678

IUPAC2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(CCOC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1
InChIInChI=1S/C25H21NO5/c1-16-5-3-4-6-22(16)26-23(27)20-12-9-18(15-21(20)24(26)28)25(29)31-14-13-17-7-10-19(30-2)11-8-17/h3-12,15H,13-14H2,1-2H3
InChIKeyDJWQLYRJOHTVFO-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.20
Rot. Bonds6

About 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7187678) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7187678
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(CCOC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1
InChIInChI=1S/C25H21NO5/c1-16-5-3-4-6-22(16)26-23(27)20-12-9-18(15-21(20)24(26)28)25(29)31-14-13-17-7-10-19(30-2)11-8-17/h3-12,15H,13-14H2,1-2H3
InChIKeyDJWQLYRJOHTVFO-UHFFFAOYSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7959601
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7187678) is 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(CCOC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DJWQLYRJOHTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-16-5-3-4-6-22(16)26-23(27)20-12-9-18(15-21(20)24(26)28)25(29)31-14-13-17-7-10-19(30-2)11-8-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7187678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).