[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate

C29H21NO5 — CID 23850109

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)c1
InChIInChI=1S/C29H21NO5/c1-17-10-11-18(2)23(14-17)26(31)16-35-29(34)20-12-13-22-24(15-20)28(33)30(27(22)32)25-9-5-7-19-6-3-4-8-21(19)25/h3-15H,16H2,1-2H3
InChIKeyMGRSOCNFJRSSPM-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.30
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 23850109) has the molecular formula C29H21NO5 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID23850109
Molecular FormulaC29H21NO5
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)c1
InChIInChI=1S/C29H21NO5/c1-17-10-11-18(2)23(14-17)26(31)16-35-29(34)20-12-13-22-24(15-20)28(33)30(27(22)32)25-9-5-7-19-6-3-4-8-21(19)25/h3-15H,16H2,1-2H3
InChIKeyMGRSOCNFJRSSPM-UHFFFAOYSA-N
XLogP5.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.30
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-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126187854
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23856741
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 23931664
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3386653
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3504056
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4563912

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate (CID 23850109) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MGRSOCNFJRSSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO5/c1-17-10-11-18(2)23(14-17)26(31)16-35-29(34)20-12-13-22-24(15-20)28(33)30(27(22)32)25-9-5-7-19-6-3-4-8-21(19)25/h3-15H,16H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23850109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).