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

C36H33ClN4O9 — CID 143999209

IUPAC6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OC/C=N/Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC
InChIInChI=1S/C36H33ClN4O9/c1-43-27-10-6-20(26-19-29(50-41-26)22-16-32(45-3)34(47-5)33(17-22)46-4)14-31(27)49-38-12-13-48-28-11-7-21(15-30(28)44-2)35-39-25-9-8-23(37)18-24(25)36(42)40-35/h6-12,14-19,35,39H,13H2,1-5H3,(H,40,42)/b38-12+
InChIKeyZCOTZNGLXRORQP-MOINJFGNSA-N
MW701.13 g/mol
LogP7.00
Rot. Bonds13

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

6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 143999209) has the molecular formula C36H33ClN4O9 and a molecular weight of 701.13 g/mol. Its IUPAC name is 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID143999209
Molecular FormulaC36H33ClN4O9
Molecular Weight701.13 g/mol
Exact Mass700.19
IUPAC Name6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OC/C=N/Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC
InChIInChI=1S/C36H33ClN4O9/c1-43-27-10-6-20(26-19-29(50-41-26)22-16-32(45-3)34(47-5)33(17-22)46-4)14-31(27)49-38-12-13-48-28-11-7-21(15-30(28)44-2)35-39-25-9-8-23(37)18-24(25)36(42)40-35/h6-12,14-19,35,39H,13H2,1-5H3,(H,40,42)/b38-12+
InChIKeyZCOTZNGLXRORQP-MOINJFGNSA-N
XLogP7.00
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]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-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 143999209) is 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3cc(Cl)ccc3N2)ccc1OC/C=N/Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC.
What is the InChIKey of 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ZCOTZNGLXRORQP-MOINJFGNSA-N. The full InChI is InChI=1S/C36H33ClN4O9/c1-43-27-10-6-20(26-19-29(50-41-26)22-16-32(45-3)34(47-5)33(17-22)46-4)14-31(27)49-38-12-13-48-28-11-7-21(15-30(28)44-2)35-39-25-9-8-23(37)18-24(25)36(42)40-35/h6-12,14-19,35,39H,13H2,1-5H3,(H,40,42)/b38-12+.
What are the key properties of 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 701.13 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-methoxy-4-[(2E)-2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]iminoethoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 143999209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).