N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane

C22H28F2N2O5 — CID 143538950

IUPACN-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
SMILESCC.CCC(F)(F)CN(C)C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22F2N2O5.C2H6/c1-4-20(21,22)13-23(2)19(25)15-10-17(28-3)18(11-16(15)24(26)27)29-12-14-8-6-5-7-9-14;1-2/h5-11H,4,12-13H2,1-3H3;1-2H3
InChIKeyKLFKDZLCLBIPEV-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.33
Rot. Bonds9

About N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane

N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane (PubChem CID 143538950) has the molecular formula C22H28F2N2O5 and a molecular weight of 438.47 g/mol. Its IUPAC name is N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane.

Molecular Properties

Compound NameN-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
PubChem CID143538950
Molecular FormulaC22H28F2N2O5
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC NameN-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
SMILESCC.CCC(F)(F)CN(C)C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22F2N2O5.C2H6/c1-4-20(21,22)13-23(2)19(25)15-10-17(28-3)18(11-16(15)24(26)27)29-12-14-8-6-5-7-9-14;1-2/h5-11H,4,12-13H2,1-3H3;1-2H3
InChIKeyKLFKDZLCLBIPEV-UHFFFAOYSA-N
XLogP5.33
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 31673836
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492
N-(2-chlorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213685
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane?
The IUPAC name of N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane (CID 143538950) is N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane.
What is the SMILES notation for N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane?
The canonical SMILES for N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane is CC.CCC(F)(F)CN(C)C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane?
The InChIKey is KLFKDZLCLBIPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5.C2H6/c1-4-20(21,22)13-23(2)19(25)15-10-17(28-3)18(11-16(15)24(26)27)29-12-14-8-6-5-7-9-14;1-2/h5-11H,4,12-13H2,1-3H3;1-2H3.
What are the key properties of N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane?
N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane has a molecular weight of 438.47 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane is sourced from PubChem (CID 143538950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).