[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C26H26N2O7 — CID 108931918

IUPAC[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C26H26N2O7/c1-4-34-26(31)35-21-10-8-18(9-11-21)25(30)28-20-7-5-6-17(12-20)16-27-24(29)19-13-22(32-2)15-23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyODNAEAMHTCQBEB-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.42
Rot. Bonds9

About [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931918) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931918
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(OC)cc(OC)c3)c2)cc1
InChIInChI=1S/C26H26N2O7/c1-4-34-26(31)35-21-10-8-18(9-11-21)25(30)28-20-7-5-6-17(12-20)16-27-24(29)19-13-22(32-2)15-23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyODNAEAMHTCQBEB-UHFFFAOYSA-N
XLogP4.42
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931962
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931945
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931918) is [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(OC)cc(OC)c3)c2)cc1.
What is the InChIKey of [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is ODNAEAMHTCQBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-4-34-26(31)35-21-10-8-18(9-11-21)25(30)28-20-7-5-6-17(12-20)16-27-24(29)19-13-22(32-2)15-23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 478.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).