[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate

C26H23NO6 — CID 139981000

IUPAC[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate
SMILESCOc1cc(-c2cnc(OC)c3cccc(OC(=O)c4ccccc4)c23)cc(OC)c1OC
InChIInChI=1S/C26H23NO6/c1-29-21-13-17(14-22(30-2)24(21)31-3)19-15-27-25(32-4)18-11-8-12-20(23(18)19)33-26(28)16-9-6-5-7-10-16/h5-15H,1-4H3
InChIKeyXFPYRPBZCPANAD-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.16
Rot. Bonds7

About [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate

[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate (PubChem CID 139981000) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate.

Molecular Properties

Compound Name[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate
PubChem CID139981000
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate
SMILESCOc1cc(-c2cnc(OC)c3cccc(OC(=O)c4ccccc4)c23)cc(OC)c1OC
InChIInChI=1S/C26H23NO6/c1-29-21-13-17(14-22(30-2)24(21)31-3)19-15-27-25(32-4)18-11-8-12-20(23(18)19)33-26(28)16-9-6-5-7-10-16/h5-15H,1-4H3
InChIKeyXFPYRPBZCPANAD-UHFFFAOYSA-N
XLogP5.16
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate
CID 23077382
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
[1-phenyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl] benzoate
CID 141317691
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate?
The IUPAC name of [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate (CID 139981000) is [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate.
What is the SMILES notation for [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate?
The canonical SMILES for [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate is COc1cc(-c2cnc(OC)c3cccc(OC(=O)c4ccccc4)c23)cc(OC)c1OC.
What is the InChIKey of [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate?
The InChIKey is XFPYRPBZCPANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-29-21-13-17(14-22(30-2)24(21)31-3)19-15-27-25(32-4)18-11-8-12-20(23(18)19)33-26(28)16-9-6-5-7-10-16/h5-15H,1-4H3.
What are the key properties of [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate?
[1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate has a molecular weight of 445.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-4-(3,4,5-trimethoxyphenyl)isoquinolin-5-yl] benzoate is sourced from PubChem (CID 139981000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).