(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one

C25H24FNO5 — CID 43948784

About (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 43948784) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 43948784
• Molecular Formula: C25H24FNO5
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.16
• IUPAC Name: (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)/C=C/c1ccco1)CC2
• InChI: InChI=1S/C25H24FNO5/c1-29-23-14-17-11-12-27(25(28)10-9-19-4-3-13-31-19)22(21(17)15-24(23)30-2)16-32-20-7-5-18(26)6-8-20/h3-10,13-15,22H,11-12,16H2,1-2H3/b10-9+
• InChIKey: DDAZMSQUGVCMAD-MDZDMXLPSA-N
• XLogP: 4.65
• TPSA: 61.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 43948784) is (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)/C=C/c1ccco1)CC2.

What is the InChIKey of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is DDAZMSQUGVCMAD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-29-23-14-17-11-12-27(25(28)10-9-19-4-3-13-31-19)22(21(17)15-24(23)30-2)16-32-20-7-5-18(26)6-8-20/h3-10,13-15,22H,11-12,16H2,1-2H3/b10-9+.

What are the key properties of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 437.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 43948784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).