N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide

C18H18ClFN2O7 — CID 97249293

IUPACN-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](O)c2ccc(Cl)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H18ClFN2O7/c1-27-14-7-10(15(22(25)26)17(29-3)16(14)28-2)18(24)21-8-13(23)9-4-5-11(19)12(20)6-9/h4-7,13,23H,8H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyVTXLHNQGFLTVGN-CYBMUJFWSA-N
MW428.80 g/mol
LogP2.88
Rot. Bonds8

About N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 97249293) has the molecular formula C18H18ClFN2O7 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID97249293
Molecular FormulaC18H18ClFN2O7
Molecular Weight428.80 g/mol
Exact Mass428.08
IUPAC NameN-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](O)c2ccc(Cl)c(F)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C18H18ClFN2O7/c1-27-14-7-10(15(22(25)26)17(29-3)16(14)28-2)18(24)21-8-13(23)9-4-5-11(19)12(20)6-9/h4-7,13,23H,8H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyVTXLHNQGFLTVGN-CYBMUJFWSA-N
XLogP2.88
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 90613273
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 97249293) is N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC[C@@H](O)c2ccc(Cl)c(F)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is VTXLHNQGFLTVGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClFN2O7/c1-27-14-7-10(15(22(25)26)17(29-3)16(14)28-2)18(24)21-8-13(23)9-4-5-11(19)12(20)6-9/h4-7,13,23H,8H2,1-3H3,(H,21,24)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 428.80 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 97249293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).