[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C24H22N2O8 — CID 2472710

IUPAC[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N2O8/c1-15(33-24(28)19-13-21(31-2)22(32-3)14-20(19)26(29)30)23(27)25-16-9-11-18(12-10-16)34-17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeySPEWSPGNGVBERY-OAHLLOKOSA-N
MW466.45 g/mol
LogP4.59
Rot. Bonds9

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2472710) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2472710
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N2O8/c1-15(33-24(28)19-13-21(31-2)22(32-3)14-20(19)26(29)30)23(27)25-16-9-11-18(12-10-16)34-17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeySPEWSPGNGVBERY-OAHLLOKOSA-N
XLogP4.59
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583024
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 2472710) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is SPEWSPGNGVBERY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-15(33-24(28)19-13-21(31-2)22(32-3)14-20(19)26(29)30)23(27)25-16-9-11-18(12-10-16)34-17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 466.45 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).