6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C39H43ClN2O8 — CID 46208321

IUPAC6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCCCCCCOc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C39H43ClN2O8/c1-44-31-16-12-25(10-11-26-21-35(46-3)37(48-5)36(22-26)47-4)20-34(31)50-19-9-7-6-8-18-49-32-17-13-27(23-33(32)45-2)38-41-30-15-14-28(40)24-29(30)39(43)42-38/h10-17,20-24,38,41H,6-9,18-19H2,1-5H3,(H,42,43)/b11-10+
InChIKeyCDBAMJYKTXAULZ-ZHACJKMWSA-N
MW703.23 g/mol
LogP8.43
Rot. Bonds17

About 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46208321) has the molecular formula C39H43ClN2O8 and a molecular weight of 703.23 g/mol. Its IUPAC name is 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID46208321
Molecular FormulaC39H43ClN2O8
Molecular Weight703.23 g/mol
Exact Mass702.27
IUPAC Name6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCCCCCCOc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C39H43ClN2O8/c1-44-31-16-12-25(10-11-26-21-35(46-3)37(48-5)36(22-26)47-4)20-34(31)50-19-9-7-6-8-18-49-32-17-13-27(23-33(32)45-2)38-41-30-15-14-28(40)24-29(30)39(43)42-38/h10-17,20-24,38,41H,6-9,18-19H2,1-5H3,(H,42,43)/b11-10+
InChIKeyCDBAMJYKTXAULZ-ZHACJKMWSA-N
XLogP8.43
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.23
LogP ≤ 58.43
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 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 46208321) is 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCCCCCCOc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is CDBAMJYKTXAULZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C39H43ClN2O8/c1-44-31-16-12-25(10-11-26-21-35(46-3)37(48-5)36(22-26)47-4)20-34(31)50-19-9-7-6-8-18-49-32-17-13-27(23-33(32)45-2)38-41-30-15-14-28(40)24-29(30)39(43)42-38/h10-17,20-24,38,41H,6-9,18-19H2,1-5H3,(H,42,43)/b11-10+.
What are the key properties of 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 703.23 g/mol, XLogP of 8.43, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-methoxy-4-[6-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46208321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).