methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

C31H35NO3 — CID 118184875

About methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 118184875) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• PubChem CID: 118184875
• Molecular Formula: C31H35NO3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.26
• IUPAC Name: methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H35NO3/c1-30(2,3)24-12-14-26(15-13-24)32-20-19-23-21-27(34-5)16-17-28(23)31(32,4)25-10-7-22(8-11-25)9-18-29(33)35-6/h7-18,21H,19-20H2,1-6H3/b18-9+
• InChIKey: UHKWIEFXFLWAPB-GIJQJNRQSA-N
• XLogP: 6.51
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (CID 118184875) is methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The InChIKey is UHKWIEFXFLWAPB-GIJQJNRQSA-N. The full InChI is InChI=1S/C31H35NO3/c1-30(2,3)24-12-14-26(15-13-24)32-20-19-23-21-27(34-5)16-17-28(23)31(32,4)25-10-7-22(8-11-25)9-18-29(33)35-6/h7-18,21H,19-20H2,1-6H3/b18-9+.

What are the key properties of methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 469.63 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 118184875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).