[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

C31H29N3O7 — CID 108930967

IUPAC[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C31H29N3O7/c1-2-40-31(39)41-22-15-12-19(13-16-22)27(35)32-25-10-6-7-11-26(25)33-28(36)20-14-17-23-24(18-20)30(38)34(29(23)37)21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,32,35)(H,33,36)
InChIKeyDYWDAWZGUGHYGK-UHFFFAOYSA-N
MW555.59 g/mol
LogP5.66
Rot. Bonds7

About [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930967) has the molecular formula C31H29N3O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930967
Molecular FormulaC31H29N3O7
Molecular Weight555.59 g/mol
Exact Mass555.20
IUPAC Name[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C31H29N3O7/c1-2-40-31(39)41-22-15-12-19(13-16-22)27(35)32-25-10-6-7-11-26(25)33-28(36)20-14-17-23-24(18-20)30(38)34(29(23)37)21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,32,35)(H,33,36)
InChIKeyDYWDAWZGUGHYGK-UHFFFAOYSA-N
XLogP5.66
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.66
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-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate with MolForge

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Related Compounds

[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929659
[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate
CID 2221764
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372
2-cyclohexyl-1,3-dioxo-N-[2-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925288
phenyl N-[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571993
N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931010
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179628
ethyl [4-[[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931020
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108930967) is [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.
What is the InChIKey of [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is DYWDAWZGUGHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7/c1-2-40-31(39)41-22-15-12-19(13-16-22)27(35)32-25-10-6-7-11-26(25)33-28(36)20-14-17-23-24(18-20)30(38)34(29(23)37)21-8-4-3-5-9-21/h6-7,10-18,21H,2-5,8-9H2,1H3,(H,32,35)(H,33,36).
What are the key properties of [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 555.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).