3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C43H50ClN3O8 — CID 67377152

IUPAC3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(C2NCc3cc(Cl)ccc3N2)ccc1OCCCCCCCCCOc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC
InChIInChI=1S/C43H50ClN3O8/c1-48-35-17-13-28(34-26-37(55-47-34)30-24-40(50-3)42(52-5)41(25-30)51-4)22-39(35)54-20-12-10-8-6-7-9-11-19-53-36-18-14-29(23-38(36)49-2)43-45-27-31-21-32(44)15-16-33(31)46-43/h13-18,21-26,43,45-46H,6-12,19-20,27H2,1-5H3
InChIKeySZEIQQGMEWCILF-UHFFFAOYSA-N
MW772.34 g/mol
LogP10.11
Rot. Bonds20

About 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole

3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 67377152) has the molecular formula C43H50ClN3O8 and a molecular weight of 772.34 g/mol. Its IUPAC name is 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID67377152
Molecular FormulaC43H50ClN3O8
Molecular Weight772.34 g/mol
Exact Mass771.33
IUPAC Name3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(C2NCc3cc(Cl)ccc3N2)ccc1OCCCCCCCCCOc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC
InChIInChI=1S/C43H50ClN3O8/c1-48-35-17-13-28(34-26-37(55-47-34)30-24-40(50-3)42(52-5)41(25-30)51-4)22-39(35)54-20-12-10-8-6-7-9-11-19-53-36-18-14-29(23-38(36)49-2)43-45-27-31-21-32(44)15-16-33(31)46-43/h13-18,21-26,43,45-46H,6-12,19-20,27H2,1-5H3
InChIKeySZEIQQGMEWCILF-UHFFFAOYSA-N
XLogP10.11
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.34
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 67377152) is 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(C2NCc3cc(Cl)ccc3N2)ccc1OCCCCCCCCCOc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)on2)ccc1OC.
What is the InChIKey of 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is SZEIQQGMEWCILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN3O8/c1-48-35-17-13-28(34-26-37(55-47-34)30-24-40(50-3)42(52-5)41(25-30)51-4)22-39(35)54-20-12-10-8-6-7-9-11-19-53-36-18-14-29(23-38(36)49-2)43-45-27-31-21-32(44)15-16-33(31)46-43/h13-18,21-26,43,45-46H,6-12,19-20,27H2,1-5H3.
What are the key properties of 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 772.34 g/mol, XLogP of 10.11, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-[4-(6-chloro-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxyphenoxy]nonoxy]-4-methoxyphenyl]-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 67377152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).