[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C25H20ClFN2O6 — CID 46813956

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C25H20ClFN2O6/c1-15(24(31)28(2)14-16-6-5-7-18(27)12-16)35-25(32)20-9-4-3-8-19(20)23(30)17-10-11-21(26)22(13-17)29(33)34/h3-13,15H,14H2,1-2H3
InChIKeyUIXDPVJGTJYFNI-UHFFFAOYSA-N
MW498.89 g/mol
LogP4.82
Rot. Bonds8

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 46813956) has the molecular formula C25H20ClFN2O6 and a molecular weight of 498.89 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID46813956
Molecular FormulaC25H20ClFN2O6
Molecular Weight498.89 g/mol
Exact Mass498.10
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C25H20ClFN2O6/c1-15(24(31)28(2)14-16-6-5-7-18(27)12-16)35-25(32)20-9-4-3-8-19(20)23(30)17-10-11-21(26)22(13-17)29(33)34/h3-13,15H,14H2,1-2H3
InChIKeyUIXDPVJGTJYFNI-UHFFFAOYSA-N
XLogP4.82
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 46813956) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is UIXDPVJGTJYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O6/c1-15(24(31)28(2)14-16-6-5-7-18(27)12-16)35-25(32)20-9-4-3-8-19(20)23(30)17-10-11-21(26)22(13-17)29(33)34/h3-13,15H,14H2,1-2H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 498.89 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 46813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).