2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C41H48N2O8 — CID 89123021

IUPAC2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C41H48N2O8/c1-45-33-20-18-28(16-17-29-25-37(47-3)39(49-5)38(26-29)48-4)24-36(33)51-23-13-9-7-6-8-12-22-50-34-21-19-30(27-35(34)46-2)40-42-32-15-11-10-14-31(32)41(44)43-40/h10-11,14-21,24-27,40,42H,6-9,12-13,22-23H2,1-5H3,(H,43,44)/b17-16-
InChIKeyWNDDISYKARPDHT-MSUUIHNZSA-N
MW696.84 g/mol
LogP8.55
Rot. Bonds19

About 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89123021) has the molecular formula C41H48N2O8 and a molecular weight of 696.84 g/mol. Its IUPAC name is 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89123021
Molecular FormulaC41H48N2O8
Molecular Weight696.84 g/mol
Exact Mass696.34
IUPAC Name2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C41H48N2O8/c1-45-33-20-18-28(16-17-29-25-37(47-3)39(49-5)38(26-29)48-4)24-36(33)51-23-13-9-7-6-8-12-22-50-34-21-19-30(27-35(34)46-2)40-42-32-15-11-10-14-31(32)41(44)43-40/h10-11,14-21,24-27,40,42H,6-9,12-13,22-23H2,1-5H3,(H,43,44)/b17-16-
InChIKeyWNDDISYKARPDHT-MSUUIHNZSA-N
XLogP8.55
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 89123021) is 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCCCCCCCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is WNDDISYKARPDHT-MSUUIHNZSA-N. The full InChI is InChI=1S/C41H48N2O8/c1-45-33-20-18-28(16-17-29-25-37(47-3)39(49-5)38(26-29)48-4)24-36(33)51-23-13-9-7-6-8-12-22-50-34-21-19-30(27-35(34)46-2)40-42-32-15-11-10-14-31(32)41(44)43-40/h10-11,14-21,24-27,40,42H,6-9,12-13,22-23H2,1-5H3,(H,43,44)/b17-16-.
What are the key properties of 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 696.84 g/mol, XLogP of 8.55, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[8-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89123021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).