2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline

C18H20N2O4 — CID 133450512

IUPAC2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc(N2CCc3c(cccc3OC)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-3-24-18-11-14(7-8-16(18)20(21)22)19-10-9-15-13(12-19)5-4-6-17(15)23-2/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOXGUPSWNARCSTO-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline

2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133450512) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133450512
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc(N2CCc3c(cccc3OC)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-3-24-18-11-14(7-8-16(18)20(21)22)19-10-9-15-13(12-19)5-4-6-17(15)23-2/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOXGUPSWNARCSTO-UHFFFAOYSA-N
XLogP3.56
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331190
4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133450494
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133350757
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
5-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11790021
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 133350750
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline (CID 133450512) is 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline is CCOc1cc(N2CCc3c(cccc3OC)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is OXGUPSWNARCSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-24-18-11-14(7-8-16(18)20(21)22)19-10-9-15-13(12-19)5-4-6-17(15)23-2/h4-8,11H,3,9-10,12H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline?
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 328.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133450512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).