2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C38H41N3O10 — CID 89137612

IUPAC2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H41N3O10/c1-21-4-6-30-28(10-21)38(46)40-37(39-30)22-5-7-32(27(11-22)19-44)49-8-9-50-36-34(47-2)14-23(15-35(36)48-3)31-16-33(51-41-31)24-12-25(17-42)29(20-45)26(13-24)18-43/h4-7,10-15,33,37,39,42-45H,8-9,16-20H2,1-3H3,(H,40,46)
InChIKeyCCOIOICTCJKYEL-UHFFFAOYSA-N
MW699.76 g/mol
LogP4.16
Rot. Bonds14

About 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137612) has the molecular formula C38H41N3O10 and a molecular weight of 699.76 g/mol. Its IUPAC name is 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137612
Molecular FormulaC38H41N3O10
Molecular Weight699.76 g/mol
Exact Mass699.28
IUPAC Name2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H41N3O10/c1-21-4-6-30-28(10-21)38(46)40-37(39-30)22-5-7-32(27(11-22)19-44)49-8-9-50-36-34(47-2)14-23(15-35(36)48-3)31-16-33(51-41-31)24-12-25(17-42)29(20-45)26(13-24)18-43/h4-7,10-15,33,37,39,42-45H,8-9,16-20H2,1-3H3,(H,40,46)
InChIKeyCCOIOICTCJKYEL-UHFFFAOYSA-N
XLogP4.16
TPSA180.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137612) is 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc(OC)c1OCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.
What is the InChIKey of 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is CCOIOICTCJKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O10/c1-21-4-6-30-28(10-21)38(46)40-37(39-30)22-5-7-32(27(11-22)19-44)49-8-9-50-36-34(47-2)14-23(15-35(36)48-3)31-16-33(51-41-31)24-12-25(17-42)29(20-45)26(13-24)18-43/h4-7,10-15,33,37,39,42-45H,8-9,16-20H2,1-3H3,(H,40,46).
What are the key properties of 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 699.76 g/mol, XLogP of 4.16, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).