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

C38H39N3O9 — CID 70959147

IUPAC2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H39N3O9/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)35-17-32(41-50-35)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-17,37,39,42-45H,3,10-11,18-21H2,1-2H3,(H,40,46)
InChIKeyAVYDGFJIMOISGZ-UHFFFAOYSA-N
MW681.74 g/mol
LogP5.00
Rot. Bonds14

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

2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959147) has the molecular formula C38H39N3O9 and a molecular weight of 681.74 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID70959147
Molecular FormulaC38H39N3O9
Molecular Weight681.74 g/mol
Exact Mass681.27
IUPAC Name2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO
InChIInChI=1S/C38H39N3O9/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)35-17-32(41-50-35)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-17,37,39,42-45H,3,10-11,18-21H2,1-2H3,(H,40,46)
InChIKeyAVYDGFJIMOISGZ-UHFFFAOYSA-N
XLogP5.00
TPSA175.77 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 55.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-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-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 70959147) is 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-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-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-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-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(-c2cc(-c3cc(CO)c(CO)c(CO)c3)no2)cc1OCCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is AVYDGFJIMOISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O9/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)35-17-32(41-50-35)25-14-26(18-42)30(21-45)27(15-25)19-43/h4-9,12-17,37,39,42-45H,3,10-11,18-21H2,1-2H3,(H,40,46).
What are the key properties of 2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[3-(hydroxymethyl)-4-[3-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 681.74 g/mol, XLogP of 5.00, 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-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]propoxy]phenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).