tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

C35H49NO4 — CID 70493247

IUPACtetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C35H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-35(39)30-23-19-22-29-31(30)34(38)36(33(29)37)32-27(25(2)3)20-18-21-28(32)26(4)5/h18-23,25-26H,6-17,24H2,1-5H3
InChIKeyYKVUPVCFNWLZLN-UHFFFAOYSA-N
MW547.78 g/mol
LogP9.59
Rot. Bonds17

About tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (PubChem CID 70493247) has the molecular formula C35H49NO4 and a molecular weight of 547.78 g/mol. Its IUPAC name is tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.

Molecular Properties

Compound Nametetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
PubChem CID70493247
Molecular FormulaC35H49NO4
Molecular Weight547.78 g/mol
Exact Mass547.37
IUPAC Nametetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C35H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-35(39)30-23-19-22-29-31(30)34(38)36(33(29)37)32-27(25(2)3)20-18-21-28(32)26(4)5/h18-23,25-26H,6-17,24H2,1-5H3
InChIKeyYKVUPVCFNWLZLN-UHFFFAOYSA-N
XLogP9.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 59.59
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

1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid
CID 70493545
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
CID 139645705
dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
CID 132918161
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The IUPAC name of tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (CID 70493247) is tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.
What is the SMILES notation for tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The canonical SMILES for tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The InChIKey is YKVUPVCFNWLZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-35(39)30-23-19-22-29-31(30)34(38)36(33(29)37)32-27(25(2)3)20-18-21-28(32)26(4)5/h18-23,25-26H,6-17,24H2,1-5H3.
What are the key properties of tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate has a molecular weight of 547.78 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is sourced from PubChem (CID 70493247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).