[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

C28H25N3O7 — CID 108930771

IUPAC[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)c2)cc1
InChIInChI=1S/C28H25N3O7/c1-4-37-28(36)38-21-11-8-17(9-12-21)24(32)29-19-6-5-7-20(15-19)30-25(33)18-10-13-22-23(14-18)27(35)31(16(2)3)26(22)34/h5-16H,4H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyOZRIBTFLTMTCHW-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.73
Rot. Bonds7

About [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930771) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930771
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)c2)cc1
InChIInChI=1S/C28H25N3O7/c1-4-37-28(36)38-21-11-8-17(9-12-21)24(32)29-19-6-5-7-20(15-19)30-25(33)18-10-13-22-23(14-18)27(35)31(16(2)3)26(22)34/h5-16H,4H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyOZRIBTFLTMTCHW-UHFFFAOYSA-N
XLogP4.73
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate with MolForge

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Related Compounds

ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931190
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108930771) is [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)c2)cc1.
What is the InChIKey of [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is OZRIBTFLTMTCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-4-37-28(36)38-21-11-8-17(9-12-21)24(32)29-19-6-5-7-20(15-19)30-25(33)18-10-13-22-23(14-18)27(35)31(16(2)3)26(22)34/h5-16H,4H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 515.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).