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

C41H48N2O9 — CID 89070133

IUPAC2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCCC(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H48N2O9/c1-9-29(11-10-18-51-32-17-15-28(24-33(32)45-3)40-42-31-16-12-25(2)19-30(31)41(44)43-40)52-39-36(48-6)22-27(23-37(39)49-7)14-13-26-20-34(46-4)38(50-8)35(21-26)47-5/h12-17,19-24,29,40,42H,9-11,18H2,1-8H3,(H,43,44)/b14-13-
InChIKeyOOMJENRIZBELMH-YPKPFQOOSA-N
MW712.84 g/mol
LogP8.09
Rot. Bonds17

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

2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89070133) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89070133
Molecular FormulaC41H48N2O9
Molecular Weight712.84 g/mol
Exact Mass712.34
IUPAC Name2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCCC(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H48N2O9/c1-9-29(11-10-18-51-32-17-15-28(24-33(32)45-3)40-42-31-16-12-25(2)19-30(31)41(44)43-40)52-39-36(48-6)22-27(23-37(39)49-7)14-13-26-20-34(46-4)38(50-8)35(21-26)47-5/h12-17,19-24,29,40,42H,9-11,18H2,1-8H3,(H,43,44)/b14-13-
InChIKeyOOMJENRIZBELMH-YPKPFQOOSA-N
XLogP8.09
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 58.09
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-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Related Compounds

CID 484122
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CID 653058
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CID 2888615
CID 2888615
CID 15989500
CID 15989500
CID 10007709
CID 10007709
CID 10030388
CID 10030388
CID 10054291
CID 10054291
CID 10257022
CID 10257022
CID 10348490
CID 10348490
CID 10369441
CID 10369441
CID 10369967
CID 10369967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89070133) is 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is CCC(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is OOMJENRIZBELMH-YPKPFQOOSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-9-29(11-10-18-51-32-17-15-28(24-33(32)45-3)40-42-31-16-12-25(2)19-30(31)41(44)43-40)52-39-36(48-6)22-27(23-37(39)49-7)14-13-26-20-34(46-4)38(50-8)35(21-26)47-5/h12-17,19-24,29,40,42H,9-11,18H2,1-8H3,(H,43,44)/b14-13-.
What are the key properties of 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 712.84 g/mol, XLogP of 8.09, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-dimethoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89070133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).