pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C31H41NO4 — CID 3406174

IUPACpentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O
InChIInChI=1S/C31H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-36-31(35)25-19-20-27-28(23-25)30(34)32(29(27)33)26-18-16-17-24(2)22-26/h16-20,22-23H,3-15,21H2,1-2H3
InChIKeyAOQCSAXZORKVDM-UHFFFAOYSA-N
MW491.67 g/mol
LogP8.04
Rot. Bonds16

About pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3406174) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3406174
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Namepentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O
InChIInChI=1S/C31H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-36-31(35)25-19-20-27-28(23-25)30(34)32(29(27)33)26-18-16-17-24(2)22-26/h16-20,22-23H,3-15,21H2,1-2H3
InChIKeyAOQCSAXZORKVDM-UHFFFAOYSA-N
XLogP8.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 17296258
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
heptadecyl 3-methylbenzoate
CID 530478
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3406174) is pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O.
What is the InChIKey of pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AOQCSAXZORKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-36-31(35)25-19-20-27-28(23-25)30(34)32(29(27)33)26-18-16-17-24(2)22-26/h16-20,22-23H,3-15,21H2,1-2H3.
What are the key properties of pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 491.67 g/mol, XLogP of 8.04, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3406174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).