N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide

C18H18N2O5 — CID 41156153

IUPACN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide
SMILESCCOc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1)O[C@@H](C)C2
InChIInChI=1S/C18H18N2O5/c1-3-24-17-9-13-7-11(2)25-16(13)10-15(17)19-18(21)12-5-4-6-14(8-12)20(22)23/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDLAGDWUFHZHDJC-NSHDSACASA-N
MW342.35 g/mol
LogP3.57
Rot. Bonds5

About N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide

N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide (PubChem CID 41156153) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide
PubChem CID41156153
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide
SMILESCCOc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1)O[C@@H](C)C2
InChIInChI=1S/C18H18N2O5/c1-3-24-17-9-13-7-11(2)25-16(13)10-15(17)19-18(21)12-5-4-6-14(8-12)20(22)23/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyDLAGDWUFHZHDJC-NSHDSACASA-N
XLogP3.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.57
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-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-nitrobenzamide
CID 9451778
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methoxybenzamide
CID 17417438
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
4-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697390
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-propylbenzamide
CID 60584787
N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 27901598
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]pyridine-2-carboxamide
CID 40855512
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
CID 25359808
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]thiophene-2-carboxylic acid
CID 166295819
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzamide
CID 32765766
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359885

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide (CID 41156153) is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide is CCOc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1)O[C@@H](C)C2.
What is the InChIKey of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide?
The InChIKey is DLAGDWUFHZHDJC-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-24-17-9-13-7-11(2)25-16(13)10-15(17)19-18(21)12-5-4-6-14(8-12)20(22)23/h4-6,8-11H,3,7H2,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide?
N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide has a molecular weight of 342.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide is sourced from PubChem (CID 41156153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).