2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO7 — CID 2869659

IUPAC2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H33NO7/c1-14-21(24(28)33-9-8-29-4)22(23-16(26-14)12-25(2,3)13-17(23)27)15-10-19(31-6)20(32-7)11-18(15)30-5/h10-11,22,26H,8-9,12-13H2,1-7H3
InChIKeySGJUVMAQSKDRFV-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.51
Rot. Bonds8

About 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2869659) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2869659
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H33NO7/c1-14-21(24(28)33-9-8-29-4)22(23-16(26-14)12-25(2,3)13-17(23)27)15-10-19(31-6)20(32-7)11-18(15)30-5/h10-11,22,26H,8-9,12-13H2,1-7H3
InChIKeySGJUVMAQSKDRFV-UHFFFAOYSA-N
XLogP3.51
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2869659) is 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SGJUVMAQSKDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-14-21(24(28)33-9-8-29-4)22(23-16(26-14)12-25(2,3)13-17(23)27)15-10-19(31-6)20(32-7)11-18(15)30-5/h10-11,22,26H,8-9,12-13H2,1-7H3.
What are the key properties of 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2869659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).