3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid

C25H30N2O8 — CID 164785230

IUPAC3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOCCOCCC(=O)O)c(C)c3)nc2c1
InChIInChI=1S/C25H30N2O8/c1-15-11-17(12-16(2)23(15)35-10-9-34-8-7-33-6-5-21(28)29)24-26-19-13-18(31-3)14-20(32-4)22(19)25(30)27-24/h11-14H,5-10H2,1-4H3,(H,28,29)(H,26,27,30)
InChIKeyLMFYCSWGLGACFL-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.11
Rot. Bonds13

About 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 164785230) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
PubChem CID164785230
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOCCOCCC(=O)O)c(C)c3)nc2c1
InChIInChI=1S/C25H30N2O8/c1-15-11-17(12-16(2)23(15)35-10-9-34-8-7-33-6-5-21(28)29)24-26-19-13-18(31-3)14-20(32-4)22(19)25(30)27-24/h11-14H,5-10H2,1-4H3,(H,28,29)(H,26,27,30)
InChIKeyLMFYCSWGLGACFL-UHFFFAOYSA-N
XLogP3.11
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 156823805
2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
CID 136501064
2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136642583
1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
CID 136593461
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 136611317
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
CID 175716467
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
CID 176514908
2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136659248
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227
2-[3-(hydroxymethyl)-1H-indol-5-yl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136593458

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid (CID 164785230) is 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOCCOCCC(=O)O)c(C)c3)nc2c1.
What is the InChIKey of 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LMFYCSWGLGACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-15-11-17(12-16(2)23(15)35-10-9-34-8-7-33-6-5-21(28)29)24-26-19-13-18(31-3)14-20(32-4)22(19)25(30)27-24/h11-14H,5-10H2,1-4H3,(H,28,29)(H,26,27,30).
What are the key properties of 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 486.52 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 164785230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).