butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H33NO6 — CID 3141207

IUPACbutan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIInChI=1S/C28H33NO6/c1-7-15(2)35-28(31)25-17(4)29-20-12-19(18-9-11-22(32-5)24(14-18)33-6)13-21(30)26(20)27(25)23-10-8-16(3)34-23/h8-11,14-15,19,27,29H,7,12-13H2,1-6H3
InChIKeyZQODHEJCJCMZJC-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.31
Rot. Bonds7

About butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3141207) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3141207
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Namebutan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIInChI=1S/C28H33NO6/c1-7-15(2)35-28(31)25-17(4)29-20-12-19(18-9-11-22(32-5)24(14-18)33-6)13-21(30)26(20)27(25)23-10-8-16(3)34-23/h8-11,14-15,19,27,29H,7,12-13H2,1-6H3
InChIKeyZQODHEJCJCMZJC-UHFFFAOYSA-N
XLogP5.31
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3141207) is butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1.
What is the InChIKey of butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZQODHEJCJCMZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-7-15(2)35-28(31)25-17(4)29-20-12-19(18-9-11-22(32-5)24(14-18)33-6)13-21(30)26(20)27(25)23-10-8-16(3)34-23/h8-11,14-15,19,27,29H,7,12-13H2,1-6H3.
What are the key properties of butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3141207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).