3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one

C28H27NO4 — CID 53497179

IUPAC3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2ccc(OCc3ccccc3)cc2COCOC)cc2ccccc2c1=O
InChIInChI=1S/C28H27NO4/c1-3-15-29-27(17-22-11-7-8-12-26(22)28(29)30)25-14-13-24(16-23(25)19-32-20-31-2)33-18-21-9-5-4-6-10-21/h3-14,16-17H,1,15,18-20H2,2H3
InChIKeyCUXFDJKBKZNLIH-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.55
Rot. Bonds10

About 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one

3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one (PubChem CID 53497179) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one
PubChem CID53497179
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2ccc(OCc3ccccc3)cc2COCOC)cc2ccccc2c1=O
InChIInChI=1S/C28H27NO4/c1-3-15-29-27(17-22-11-7-8-12-26(22)28(29)30)25-14-13-24(16-23(25)19-32-20-31-2)33-18-21-9-5-4-6-10-21/h3-14,16-17H,1,15,18-20H2,2H3
InChIKeyCUXFDJKBKZNLIH-UHFFFAOYSA-N
XLogP5.55
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one?
The IUPAC name of 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one (CID 53497179) is 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one.
What is the SMILES notation for 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one?
The canonical SMILES for 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one is C=CCn1c(-c2ccc(OCc3ccccc3)cc2COCOC)cc2ccccc2c1=O.
What is the InChIKey of 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one?
The InChIKey is CUXFDJKBKZNLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-15-29-27(17-22-11-7-8-12-26(22)28(29)30)25-14-13-24(16-23(25)19-32-20-31-2)33-18-21-9-5-4-6-10-21/h3-14,16-17H,1,15,18-20H2,2H3.
What are the key properties of 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one?
3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one has a molecular weight of 441.53 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethoxymethyl)-4-phenylmethoxyphenyl]-2-prop-2-enylisoquinolin-1-one is sourced from PubChem (CID 53497179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).