2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

C41H48N2O9 — CID 89124416

IUPAC2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCOc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H48N2O9/c1-45-33-26-29(40-42-31-15-11-10-14-30(31)41(44)43-40)18-19-32(33)51-20-12-8-7-9-13-21-52-39-36(48-4)24-28(25-37(39)49-5)17-16-27-22-34(46-2)38(50-6)35(23-27)47-3/h10-11,14-19,22-26,40,42H,7-9,12-13,20-21H2,1-6H3,(H,43,44)/b17-16-
InChIKeyFSTLZIMOSAXYQU-MSUUIHNZSA-N
MW712.84 g/mol
LogP8.17
Rot. Bonds19

About 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89124416) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89124416
Molecular FormulaC41H48N2O9
Molecular Weight712.84 g/mol
Exact Mass712.34
IUPAC Name2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCOc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H48N2O9/c1-45-33-26-29(40-42-31-15-11-10-14-30(31)41(44)43-40)18-19-32(33)51-20-12-8-7-9-13-21-52-39-36(48-4)24-28(25-37(39)49-5)17-16-27-22-34(46-2)38(50-6)35(23-27)47-3/h10-11,14-19,22-26,40,42H,7-9,12-13,20-21H2,1-6H3,(H,43,44)/b17-16-
InChIKeyFSTLZIMOSAXYQU-MSUUIHNZSA-N
XLogP8.17
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 89124416) is 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCOc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is FSTLZIMOSAXYQU-MSUUIHNZSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-45-33-26-29(40-42-31-15-11-10-14-30(31)41(44)43-40)18-19-32(33)51-20-12-8-7-9-13-21-52-39-36(48-4)24-28(25-37(39)49-5)17-16-27-22-34(46-2)38(50-6)35(23-27)47-3/h10-11,14-19,22-26,40,42H,7-9,12-13,20-21H2,1-6H3,(H,43,44)/b17-16-.
What are the key properties of 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 712.84 g/mol, XLogP of 8.17, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]heptoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89124416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).