4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide

C21H26N2O6 — CID 51958782

IUPAC4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)cc1OC
InChIInChI=1S/C21H26N2O6/c1-6-28-18-9-16(23(25)26)14(8-17(18)27-5)20(24)22-15-10-21(3,4)11-19-13(15)7-12(2)29-19/h7-9,15H,6,10-11H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyYRXBIJOUECHQAX-HNNXBMFYSA-N
MW402.45 g/mol
LogP4.35
Rot. Bonds6

About 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide

4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide (PubChem CID 51958782) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
PubChem CID51958782
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)cc1OC
InChIInChI=1S/C21H26N2O6/c1-6-28-18-9-16(23(25)26)14(8-17(18)27-5)20(24)22-15-10-21(3,4)11-19-13(15)7-12(2)29-19/h7-9,15H,6,10-11H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyYRXBIJOUECHQAX-HNNXBMFYSA-N
XLogP4.35
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927631
4-(difluoromethoxy)-3-methoxy-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)benzamide
CID 55782682
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450881
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide (CID 51958782) is 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide is CCOc1cc([N+](=O)[O-])c(C(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)cc1OC.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
The InChIKey is YRXBIJOUECHQAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-6-28-18-9-16(23(25)26)14(8-17(18)27-5)20(24)22-15-10-21(3,4)11-19-13(15)7-12(2)29-19/h7-9,15H,6,10-11H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide?
4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methoxy-2-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide is sourced from PubChem (CID 51958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).