2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

C41H43N3O10 — CID 89138005

IUPAC2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESC=C(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C41H43N3O10/c1-23-11-13-29-28(16-23)41(45)43-40(42-29)25-12-14-31(33(17-25)46-3)52-15-9-10-24(2)53-39-36(49-6)18-26(19-37(39)50-7)30-22-32(54-44-30)27-20-34(47-4)38(51-8)35(21-27)48-5/h11-14,16-22,40,42H,2,9-10,15H2,1,3-8H3,(H,43,45)
InChIKeySDXYBWLQHBRBHD-UHFFFAOYSA-N
MW737.81 g/mol
LogP7.97
Rot. Bonds16

About 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one

2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89138005) has the molecular formula C41H43N3O10 and a molecular weight of 737.81 g/mol. Its IUPAC name is 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89138005
Molecular FormulaC41H43N3O10
Molecular Weight737.81 g/mol
Exact Mass737.29
IUPAC Name2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one
SMILESC=C(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C41H43N3O10/c1-23-11-13-29-28(16-23)41(45)43-40(42-29)25-12-14-31(33(17-25)46-3)52-15-9-10-24(2)53-39-36(49-6)18-26(19-37(39)50-7)30-22-32(54-44-30)27-20-34(47-4)38(51-8)35(21-27)48-5/h11-14,16-22,40,42H,2,9-10,15H2,1,3-8H3,(H,43,45)
InChIKeySDXYBWLQHBRBHD-UHFFFAOYSA-N
XLogP7.97
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.81
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-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-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one (CID 89138005) is 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is C=C(CCCOc1ccc(C2NC(=O)c3cc(C)ccc3N2)cc1OC)Oc1c(OC)cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)cc1OC.
What is the InChIKey of 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is SDXYBWLQHBRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O10/c1-23-11-13-29-28(16-23)41(45)43-40(42-29)25-12-14-31(33(17-25)46-3)52-15-9-10-24(2)53-39-36(49-6)18-26(19-37(39)50-7)30-22-32(54-44-30)27-20-34(47-4)38(51-8)35(21-27)48-5/h11-14,16-22,40,42H,2,9-10,15H2,1,3-8H3,(H,43,45).
What are the key properties of 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 737.81 g/mol, XLogP of 7.97, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]phenoxy]pent-4-enoxy]-3-methoxyphenyl]-6-methyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).