6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C35H33ClN4O9 — CID 143999254

About 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 143999254) has the molecular formula C35H33ClN4O9 and a molecular weight of 689.12 g/mol. Its IUPAC name is 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 143999254
• Molecular Formula: C35H33ClN4O9
• Molecular Weight: 689.12 g/mol
• Exact Mass: 688.19
• IUPAC Name: 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCNOc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC
• InChI: InChI=1S/C35H33ClN4O9/c1-42-26-10-6-19(25-17-28(49-40-25)21-14-31(44-3)33(46-5)32(15-21)45-4)12-30(26)48-37-18-47-27-11-7-20(13-29(27)43-2)34-38-24-9-8-22(36)16-23(24)35(41)39-34/h6-17,34,37-38H,18H2,1-5H3,(H,39,41)
• InChIKey: GHEPJSMGYNHFKA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 143.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.12
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 143999254) is 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OCNOc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC.

What is the InChIKey of 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is GHEPJSMGYNHFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O9/c1-42-26-10-6-19(25-17-28(49-40-25)21-14-31(44-3)33(46-5)32(15-21)45-4)12-30(26)48-37-18-47-27-11-7-20(13-29(27)43-2)34-38-24-9-8-22(36)16-23(24)35(41)39-34/h6-17,34,37-38H,18H2,1-5H3,(H,39,41).

What are the key properties of 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?

6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 689.12 g/mol, XLogP of 6.48, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-methoxy-4-[[[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]amino]methoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 143999254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).