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

C44H53N3O11 — CID 89137624

IUPAC2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2
InChIInChI=1S/C44H53N3O11/c1-53-33-11-12-36-34(21-33)44(52)46-43(45-36)27-10-13-38(32(16-27)25-50)56-14-8-6-4-5-7-9-15-57-42-40(54-2)19-28(20-41(42)55-3)37-22-39(58-47-37)29-17-30(23-48)35(26-51)31(18-29)24-49/h10-13,16-21,39,43,45,48-51H,4-9,14-15,22-26H2,1-3H3,(H,46,52)
InChIKeyMLILZTVQEBZXTB-UHFFFAOYSA-N
MW799.92 g/mol
LogP6.20
Rot. Bonds21

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

2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89137624) has the molecular formula C44H53N3O11 and a molecular weight of 799.92 g/mol. Its IUPAC name is 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89137624
Molecular FormulaC44H53N3O11
Molecular Weight799.92 g/mol
Exact Mass799.37
IUPAC Name2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2
InChIInChI=1S/C44H53N3O11/c1-53-33-11-12-36-34(21-33)44(52)46-43(45-36)27-10-13-38(32(16-27)25-50)56-14-8-6-4-5-7-9-15-57-42-40(54-2)19-28(20-41(42)55-3)37-22-39(58-47-37)29-17-30(23-48)35(26-51)31(18-29)24-49/h10-13,16-21,39,43,45,48-51H,4-9,14-15,22-26H2,1-3H3,(H,46,52)
InChIKeyMLILZTVQEBZXTB-UHFFFAOYSA-N
XLogP6.20
TPSA189.79 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 56.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 89137624) is 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C4=NOC(c5cc(CO)c(CO)c(CO)c5)C4)cc3OC)c(CO)c1)N2.
What is the InChIKey of 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is MLILZTVQEBZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O11/c1-53-33-11-12-36-34(21-33)44(52)46-43(45-36)27-10-13-38(32(16-27)25-50)56-14-8-6-4-5-7-9-15-57-42-40(54-2)19-28(20-41(42)55-3)37-22-39(58-47-37)29-17-30(23-48)35(26-51)31(18-29)24-49/h10-13,16-21,39,43,45,48-51H,4-9,14-15,22-26H2,1-3H3,(H,46,52).
What are the key properties of 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 799.92 g/mol, XLogP of 6.20, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2,6-dimethoxy-4-[5-[3,4,5-tris(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]octoxy]-3-(hydroxymethyl)phenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89137624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).