2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

C43H49N3O10 — CID 70959161

IUPAC2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(CO)c(CO)c(CO)c5)no4)ccc3OC)c(CO)c1)N2
InChIInChI=1S/C43H49N3O10/c1-52-33-11-12-36-34(21-33)43(51)45-42(44-36)28-10-13-38(32(17-28)25-49)54-15-7-5-3-4-6-8-16-55-41-20-27(9-14-39(41)53-2)40-22-37(46-56-40)29-18-30(23-47)35(26-50)31(19-29)24-48/h9-14,17-22,42,44,47-50H,3-8,15-16,23-26H2,1-2H3,(H,45,51)
InChIKeyVLKBKQWYZIQGFG-UHFFFAOYSA-N
MW767.88 g/mol
LogP6.65
Rot. Bonds20

About 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 70959161) has the molecular formula C43H49N3O10 and a molecular weight of 767.88 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID70959161
Molecular FormulaC43H49N3O10
Molecular Weight767.88 g/mol
Exact Mass767.34
IUPAC Name2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(CO)c(CO)c(CO)c5)no4)ccc3OC)c(CO)c1)N2
InChIInChI=1S/C43H49N3O10/c1-52-33-11-12-36-34(21-33)43(51)45-42(44-36)28-10-13-38(32(17-28)25-49)54-15-7-5-3-4-6-8-16-55-41-20-27(9-14-39(41)53-2)40-22-37(46-56-40)29-18-30(23-47)35(26-50)31(19-29)24-48/h9-14,17-22,42,44,47-50H,3-8,15-16,23-26H2,1-2H3,(H,45,51)
InChIKeyVLKBKQWYZIQGFG-UHFFFAOYSA-N
XLogP6.65
TPSA185.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 70959161) is 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(CO)c(CO)c(CO)c5)no4)ccc3OC)c(CO)c1)N2.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is VLKBKQWYZIQGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O10/c1-52-33-11-12-36-34(21-33)43(51)45-42(44-36)28-10-13-38(32(17-28)25-49)54-15-7-5-3-4-6-8-16-55-41-20-27(9-14-39(41)53-2)40-22-37(46-56-40)29-18-30(23-47)35(26-50)31(19-29)24-48/h9-14,17-22,42,44,47-50H,3-8,15-16,23-26H2,1-2H3,(H,45,51).
What are the key properties of 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 767.88 g/mol, XLogP of 6.65, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[8-[2-methoxy-5-[3-[3,4,5-tris(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]phenoxy]octoxy]phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 70959161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).