7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol

C23H20N4O9 — CID 45047898

IUPAC7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN=C2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO2.C6H3N3O7/c1-19-16-10-15-11-18-8-7-14(15)9-17(16)20-12-13-5-3-2-4-6-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6,9-11H,7-8,12H2,1H3;1-2,10H
InChIKeyRBSPDTHAXSJATG-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.37
Rot. Bonds7

About 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol

7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol (PubChem CID 45047898) has the molecular formula C23H20N4O9 and a molecular weight of 496.43 g/mol. Its IUPAC name is 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
PubChem CID45047898
Molecular FormulaC23H20N4O9
Molecular Weight496.43 g/mol
Exact Mass496.12
IUPAC Name7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN=C2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17NO2.C6H3N3O7/c1-19-16-10-15-11-18-8-7-14(15)9-17(16)20-12-13-5-3-2-4-6-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6,9-11H,7-8,12H2,1H3;1-2,10H
InChIKeyRBSPDTHAXSJATG-UHFFFAOYSA-N
XLogP4.37
TPSA180.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The IUPAC name of 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol (CID 45047898) is 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The canonical SMILES for 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol is COc1cc2c(cc1OCc1ccccc1)CCN=C2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The InChIKey is RBSPDTHAXSJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2.C6H3N3O7/c1-19-16-10-15-11-18-8-7-14(15)9-17(16)20-12-13-5-3-2-4-6-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6,9-11H,7-8,12H2,1H3;1-2,10H.
What are the key properties of 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol has a molecular weight of 496.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 45047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).