[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C27H26N2O8 — CID 108931116

IUPAC[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccc(OC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O8/c1-3-34-26(32)36-22-13-7-19(8-14-22)24(30)28-17-18-5-11-21(12-6-18)29-25(31)20-9-15-23(16-10-20)37-27(33)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPKLCQTQUOCSGPJ-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.94
Rot. Bonds9

About [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931116) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931116
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccc(OC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O8/c1-3-34-26(32)36-22-13-7-19(8-14-22)24(30)28-17-18-5-11-21(12-6-18)29-25(31)20-9-15-23(16-10-20)37-27(33)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPKLCQTQUOCSGPJ-UHFFFAOYSA-N
XLogP4.94
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
[4-[[4-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931479
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931266
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931116) is [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccc(OC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is PKLCQTQUOCSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-3-34-26(32)36-22-13-7-19(8-14-22)24(30)28-17-18-5-11-21(12-6-18)29-25(31)20-9-15-23(16-10-20)37-27(33)35-4-2/h5-16H,3-4,17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 506.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).