[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C26H30N2O6 — CID 55471770

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCCCCc1ccc(C(=O)COC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-4-5-7-18-9-11-19(12-10-18)22(29)16-34-25(30)8-6-13-28-17-27-21-15-24(33-3)23(32-2)14-20(21)26(28)31/h9-12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyMZZSEOLZXMPHPD-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.96
Rot. Bonds12

About [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55471770) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55471770
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCCCCc1ccc(C(=O)COC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-4-5-7-18-9-11-19(12-10-18)22(29)16-34-25(30)8-6-13-28-17-27-21-15-24(33-3)23(32-2)14-20(21)26(28)31/h9-12,14-15,17H,4-8,13,16H2,1-3H3
InChIKeyMZZSEOLZXMPHPD-UHFFFAOYSA-N
XLogP3.96
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55471770) is [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is CCCCc1ccc(C(=O)COC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is MZZSEOLZXMPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-5-7-18-9-11-19(12-10-18)22(29)16-34-25(30)8-6-13-28-17-27-21-15-24(33-3)23(32-2)14-20(21)26(28)31/h9-12,14-15,17H,4-8,13,16H2,1-3H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 466.53 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).