(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C23H26N2O5 — CID 51476992

IUPAC(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)Oc3c(C)ccc(C)c3C)c(=O)c2cc1OC
InChIInChI=1S/C23H26N2O5/c1-14-8-9-15(2)22(16(14)3)30-21(26)7-6-10-25-13-24-18-12-20(29-5)19(28-4)11-17(18)23(25)27/h8-9,11-13H,6-7,10H2,1-5H3
InChIKeyFTVRXLGIZICHPS-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.72
Rot. Bonds7

About (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 51476992) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID51476992
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)Oc3c(C)ccc(C)c3C)c(=O)c2cc1OC
InChIInChI=1S/C23H26N2O5/c1-14-8-9-15(2)22(16(14)3)30-21(26)7-6-10-25-13-24-18-12-20(29-5)19(28-4)11-17(18)23(25)27/h8-9,11-13H,6-7,10H2,1-5H3
InChIKeyFTVRXLGIZICHPS-UHFFFAOYSA-N
XLogP3.72
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 55908483
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 46685244
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55498142
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471462
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 51476992) is (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)Oc3c(C)ccc(C)c3C)c(=O)c2cc1OC.
What is the InChIKey of (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is FTVRXLGIZICHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-8-9-15(2)22(16(14)3)30-21(26)7-6-10-25-13-24-18-12-20(29-5)19(28-4)11-17(18)23(25)27/h8-9,11-13H,6-7,10H2,1-5H3.
What are the key properties of (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 410.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 51476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).