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

C31H41NO5 — CID 3675019

IUPACpentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C31H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37-31(35)24-16-21-27-28(23-24)30(34)32(29(27)33)25-17-19-26(36-2)20-18-25/h16-21,23H,3-15,22H2,1-2H3
InChIKeyLFHGYSVZKIXVNE-UHFFFAOYSA-N
MW507.67 g/mol
LogP7.74
Rot. Bonds17

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

pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3675019) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3675019
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Namepentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C31H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37-31(35)24-16-21-27-28(23-24)30(34)32(29(27)33)25-17-19-26(36-2)20-18-25/h16-21,23H,3-15,22H2,1-2H3
InChIKeyLFHGYSVZKIXVNE-UHFFFAOYSA-N
XLogP7.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
icosyl 4-methoxybenzoate
CID 71438594
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 3094549
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3675019) is pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O.
What is the InChIKey of pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LFHGYSVZKIXVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37-31(35)24-16-21-27-28(23-24)30(34)32(29(27)33)25-17-19-26(36-2)20-18-25/h16-21,23H,3-15,22H2,1-2H3.
What are the key properties of pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 507.67 g/mol, XLogP of 7.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3675019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).