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

C31H35NO3 — CID 118184875

IUPACmethyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=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+
InChIKeyUHKWIEFXFLWAPB-GIJQJNRQSA-N
MW469.63 g/mol
LogP6.51
Rot. Bonds5

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 Namemethyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
PubChem CID118184875
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Namemethyl (E)-3-[4-[2-(4-tert-butylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=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+
InChIKeyUHKWIEFXFLWAPB-GIJQJNRQSA-N
XLogP6.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).