3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C43H51N3O9 — CID 90841741

IUPAC3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1ccc2c(c1)CNC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(OC)c(OC)c(OC)c5)on4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C43H51N3O9/c1-47-32-15-16-33-31(21-32)27-44-43(45-33)29-14-18-36(38(23-29)49-3)53-19-11-9-7-8-10-12-20-54-39-22-28(13-17-35(39)48-2)34-26-37(55-46-34)30-24-40(50-4)42(52-6)41(25-30)51-5/h13-18,21-26,43-45H,7-12,19-20,27H2,1-6H3
InChIKeyUWTRNPLDVGVRBV-UHFFFAOYSA-N
MW753.89 g/mol
LogP9.07
Rot. Bonds20

About 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 90841741) has the molecular formula C43H51N3O9 and a molecular weight of 753.89 g/mol. Its IUPAC name is 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID90841741
Molecular FormulaC43H51N3O9
Molecular Weight753.89 g/mol
Exact Mass753.36
IUPAC Name3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1ccc2c(c1)CNC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(OC)c(OC)c(OC)c5)on4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C43H51N3O9/c1-47-32-15-16-33-31(21-32)27-44-43(45-33)29-14-18-36(38(23-29)49-3)53-19-11-9-7-8-10-12-20-54-39-22-28(13-17-35(39)48-2)34-26-37(55-46-34)30-24-40(50-4)42(52-6)41(25-30)51-5/h13-18,21-26,43-45H,7-12,19-20,27H2,1-6H3
InChIKeyUWTRNPLDVGVRBV-UHFFFAOYSA-N
XLogP9.07
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 59.07
H-Bond Donors ≤ 52
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 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 90841741) is 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1ccc2c(c1)CNC(c1ccc(OCCCCCCCCOc3cc(-c4cc(-c5cc(OC)c(OC)c(OC)c5)on4)ccc3OC)c(OC)c1)N2.
What is the InChIKey of 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is UWTRNPLDVGVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O9/c1-47-32-15-16-33-31(21-32)27-44-43(45-33)29-14-18-36(38(23-29)49-3)53-19-11-9-7-8-10-12-20-54-39-22-28(13-17-35(39)48-2)34-26-37(55-46-34)30-24-40(50-4)42(52-6)41(25-30)51-5/h13-18,21-26,43-45H,7-12,19-20,27H2,1-6H3.
What are the key properties of 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 753.89 g/mol, XLogP of 9.07, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[8-[2-methoxy-4-(6-methoxy-1,2,3,4-tetrahydroquinazolin-2-yl)phenoxy]octoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 90841741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).