ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate

C21H22N2O6 — CID 108931010

IUPACethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCCO2)cc1
InChIInChI=1S/C21H22N2O6/c1-2-27-21(26)29-15-11-9-14(10-12-15)19(24)22-16-6-3-4-7-17(16)23-20(25)18-8-5-13-28-18/h3-4,6-7,9-12,18H,2,5,8,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyCVARCKLXLTXCIR-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.59
Rot. Bonds6

About ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931010) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931010
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCCO2)cc1
InChIInChI=1S/C21H22N2O6/c1-2-27-21(26)29-15-11-9-14(10-12-15)19(24)22-16-6-3-4-7-17(16)23-20(25)18-8-5-13-28-18/h3-4,6-7,9-12,18H,2,5,8,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyCVARCKLXLTXCIR-UHFFFAOYSA-N
XLogP3.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931107
ethyl [4-[4-(oxolane-2-carbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108555222
N-[2-[(2-aminoacetyl)amino]phenyl]oxolane-2-carboxamide
CID 82034964
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
ethyl 4-[2-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 27161050
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
N-[3-[(2-ethoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943946
(2R)-N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 1250184

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate (CID 108931010) is ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCCO2)cc1.
What is the InChIKey of ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is CVARCKLXLTXCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-27-21(26)29-15-11-9-14(10-12-15)19(24)22-16-6-3-4-7-17(16)23-20(25)18-8-5-13-28-18/h3-4,6-7,9-12,18H,2,5,8,13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 398.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).