[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C26H22N2O5 — CID 19176414

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O5/c1-17-8-12-19(13-9-17)27-24(30)18-10-14-20(15-11-18)33-23(29)7-4-16-28-25(31)21-5-2-3-6-22(21)26(28)32/h2-3,5-6,8-15H,4,7,16H2,1H3,(H,27,30)
InChIKeyPRLAVCQYPDYFBW-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.23
Rot. Bonds7

About [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 19176414) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID19176414
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O5/c1-17-8-12-19(13-9-17)27-24(30)18-10-14-20(15-11-18)33-23(29)7-4-16-28-25(31)21-5-2-3-6-22(21)26(28)32/h2-3,5-6,8-15H,4,7,16H2,1H3,(H,27,30)
InChIKeyPRLAVCQYPDYFBW-UHFFFAOYSA-N
XLogP4.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
CID 4105458
[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-methylbenzohydrazide
CID 2672371
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
CID 9455607

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 19176414) is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc(NC(=O)c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is PRLAVCQYPDYFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17-8-12-19(13-9-17)27-24(30)18-10-14-20(15-11-18)33-23(29)7-4-16-28-25(31)21-5-2-3-6-22(21)26(28)32/h2-3,5-6,8-15H,4,7,16H2,1H3,(H,27,30).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 442.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 19176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).