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

C17H15ClF2N2O5 — CID 8528872

IUPAC5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C17H15ClF2N2O5/c1-26-15-8-10(2-5-14(15)27-17(19)20)6-7-21-16(23)12-9-11(18)3-4-13(12)22(24)25/h2-5,8-9,17H,6-7H2,1H3,(H,21,23)
InChIKeySAGQKHJYGXBHLO-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.83
Rot. Bonds8

About 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide

5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide (PubChem CID 8528872) has the molecular formula C17H15ClF2N2O5 and a molecular weight of 400.77 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
PubChem CID8528872
Molecular FormulaC17H15ClF2N2O5
Molecular Weight400.77 g/mol
Exact Mass400.06
IUPAC Name5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
SMILESCOc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C17H15ClF2N2O5/c1-26-15-8-10(2-5-14(15)27-17(19)20)6-7-21-16(23)12-9-11(18)3-4-13(12)22(24)25/h2-5,8-9,17H,6-7H2,1H3,(H,21,23)
InChIKeySAGQKHJYGXBHLO-UHFFFAOYSA-N
XLogP3.83
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.83
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

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3,4-trimethoxybenzamide
CID 9482367
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
1-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 24629688
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
1-(3-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46588982
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 9482424
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide (CID 8528872) is 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide is COc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide?
The InChIKey is SAGQKHJYGXBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O5/c1-26-15-8-10(2-5-14(15)27-17(19)20)6-7-21-16(23)12-9-11(18)3-4-13(12)22(24)25/h2-5,8-9,17H,6-7H2,1H3,(H,21,23).
What are the key properties of 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide?
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide has a molecular weight of 400.77 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 8528872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).