2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide

C16H13ClF2N2O5 — CID 9193851

IUPAC2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F
InChIInChI=1S/C16H13ClF2N2O5/c1-25-14-6-9(2-5-13(14)26-16(18)19)8-20-15(22)11-4-3-10(21(23)24)7-12(11)17/h2-7,16H,8H2,1H3,(H,20,22)
InChIKeyRMEBNNZAOCTNHF-UHFFFAOYSA-N
MW386.74 g/mol
LogP3.79
Rot. Bonds7

About 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide

2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide (PubChem CID 9193851) has the molecular formula C16H13ClF2N2O5 and a molecular weight of 386.74 g/mol. Its IUPAC name is 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
PubChem CID9193851
Molecular FormulaC16H13ClF2N2O5
Molecular Weight386.74 g/mol
Exact Mass386.05
IUPAC Name2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F
InChIInChI=1S/C16H13ClF2N2O5/c1-25-14-6-9(2-5-13(14)26-16(18)19)8-20-15(22)11-4-3-10(21(23)24)7-12(11)17/h2-7,16H,8H2,1H3,(H,20,22)
InChIKeyRMEBNNZAOCTNHF-UHFFFAOYSA-N
XLogP3.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43046574
2-chloro-4-(methanesulfonamido)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]benzamide
CID 92680149
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide (CID 9193851) is 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide is COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F.
What is the InChIKey of 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide?
The InChIKey is RMEBNNZAOCTNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O5/c1-25-14-6-9(2-5-13(14)26-16(18)19)8-20-15(22)11-4-3-10(21(23)24)7-12(11)17/h2-7,16H,8H2,1H3,(H,20,22).
What are the key properties of 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide?
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide has a molecular weight of 386.74 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 9193851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).