[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C18H16F2N2O7 — CID 8540067

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16F2N2O7/c1-10(28-17(24)12-5-3-4-6-15(12)29-18(19)20)16(23)21-13-8-7-11(27-2)9-14(13)22(25)26/h3-10,18H,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyFPTCKOODSBWEKF-JTQLQIEISA-N
MW410.33 g/mol
LogP3.39
Rot. Bonds8

About [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 8540067) has the molecular formula C18H16F2N2O7 and a molecular weight of 410.33 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID8540067
Molecular FormulaC18H16F2N2O7
Molecular Weight410.33 g/mol
Exact Mass410.09
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16F2N2O7/c1-10(28-17(24)12-5-3-4-6-15(12)29-18(19)20)16(23)21-13-8-7-11(27-2)9-14(13)22(25)26/h3-10,18H,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyFPTCKOODSBWEKF-JTQLQIEISA-N
XLogP3.39
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 8540067) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2OC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is FPTCKOODSBWEKF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F2N2O7/c1-10(28-17(24)12-5-3-4-6-15(12)29-18(19)20)16(23)21-13-8-7-11(27-2)9-14(13)22(25)26/h3-10,18H,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 410.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 8540067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).