[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate

C23H22N2O8 — CID 58924761

IUPAC[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate
SMILESCC(=O)OCCOC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C23H22N2O8/c1-16(27)31-13-14-33-23(30)25-20-10-6-18(7-11-20)22(29)32-12-2-3-21(28)17-4-8-19(9-5-17)24-15-26/h4-11H,2-3,12-14H2,1H3,(H,25,30)
InChIKeyIMJZSXLPIPDXSH-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.59
Rot. Bonds11

About [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate

[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate (PubChem CID 58924761) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate
PubChem CID58924761
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate
SMILESCC(=O)OCCOC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C23H22N2O8/c1-16(27)31-13-14-33-23(30)25-20-10-6-18(7-11-20)22(29)32-12-2-3-21(28)17-4-8-19(9-5-17)24-15-26/h4-11H,2-3,12-14H2,1H3,(H,25,30)
InChIKeyIMJZSXLPIPDXSH-UHFFFAOYSA-N
XLogP3.59
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-isocyanatobenzoate
CID 169354455
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808333
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647141
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
methyl 4-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346274
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate?
The IUPAC name of [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate (CID 58924761) is [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate.
What is the SMILES notation for [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate?
The canonical SMILES for [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate is CC(=O)OCCOC(=O)Nc1ccc(C(=O)OCCCC(=O)c2ccc(N=C=O)cc2)cc1.
What is the InChIKey of [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate?
The InChIKey is IMJZSXLPIPDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-16(27)31-13-14-33-23(30)25-20-10-6-18(7-11-20)22(29)32-12-2-3-21(28)17-4-8-19(9-5-17)24-15-26/h4-11H,2-3,12-14H2,1H3,(H,25,30).
What are the key properties of [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate?
[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate has a molecular weight of 454.44 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate is sourced from PubChem (CID 58924761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).