[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C25H23ClN2O6 — CID 108931962

IUPAC[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(Cl)ccc3OC)c2)cc1
InChIInChI=1S/C25H23ClN2O6/c1-3-33-25(31)34-20-10-7-17(8-11-20)23(29)28-19-6-4-5-16(13-19)15-27-24(30)21-14-18(26)9-12-22(21)32-2/h4-14H,3,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyYGPBHXNKXRRULA-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.07
Rot. Bonds8

About [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931962) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931962
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Name[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(Cl)ccc3OC)c2)cc1
InChIInChI=1S/C25H23ClN2O6/c1-3-33-25(31)34-20-10-7-17(8-11-20)23(29)28-19-6-4-5-16(13-19)15-27-24(30)21-14-18(26)9-12-22(21)32-2/h4-14H,3,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyYGPBHXNKXRRULA-UHFFFAOYSA-N
XLogP5.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.07
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

[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
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-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
[3-[[3-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929034
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931962) is [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)c3cc(Cl)ccc3OC)c2)cc1.
What is the InChIKey of [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is YGPBHXNKXRRULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-3-33-25(31)34-20-10-7-17(8-11-20)23(29)28-19-6-4-5-16(13-19)15-27-24(30)21-14-18(26)9-12-22(21)32-2/h4-14H,3,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 482.92 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).