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

C38H41N3O9 — CID 89137576

IUPAC2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H41N3O9/c1-22-4-7-31-29(12-22)38(46)40-37(39-31)24-6-8-33(28(13-24)20-44)48-10-3-11-49-36-16-23(5-9-34(36)47-2)32-17-35(50-41-32)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-16,35,37,39,42-45H,3,10-11,17-21H2,1-2H3,(H,40,46)
InChIKeyORKCQQYCHFCWKX-UHFFFAOYSA-N
MW683.76 g/mol
LogP4.54
Rot. Bonds14

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

2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137576) has the molecular formula C38H41N3O9 and a molecular weight of 683.76 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137576
Molecular FormulaC38H41N3O9
Molecular Weight683.76 g/mol
Exact Mass683.28
IUPAC Name2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H41N3O9/c1-22-4-7-31-29(12-22)38(46)40-37(39-31)24-6-8-33(28(13-24)20-44)48-10-3-11-49-36-16-23(5-9-34(36)47-2)32-17-35(50-41-32)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-16,35,37,39,42-45H,3,10-11,17-21H2,1-2H3,(H,40,46)
InChIKeyORKCQQYCHFCWKX-UHFFFAOYSA-N
XLogP4.54
TPSA171.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 54.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]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-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89137576) is 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(C2=NOC(c3cc(CO)c(CO)c(CO)c3)C2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ORKCQQYCHFCWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O9/c1-22-4-7-31-29(12-22)38(46)40-37(39-31)24-6-8-33(28(13-24)20-44)48-10-3-11-49-36-16-23(5-9-34(36)47-2)32-17-35(50-41-32)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-16,35,37,39,42-45H,3,10-11,17-21H2,1-2H3,(H,40,46).
What are the key properties of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 683.76 g/mol, XLogP of 4.54, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).