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

C28H31NO6 — CID 3141195

IUPACpropan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)C3c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-15(2)35-28(32)25-16(3)29-21-12-19(18-8-11-23(33-4)24(14-18)34-5)13-22(31)27(21)26(25)17-6-9-20(30)10-7-17/h6-11,14-15,19,26,29-30H,12-13H2,1-5H3
InChIKeyVXVWJSQVMDSRPG-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.72
Rot. Bonds6

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

propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3141195) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3141195
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namepropan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)C3c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H31NO6/c1-15(2)35-28(32)25-16(3)29-21-12-19(18-8-11-23(33-4)24(14-18)34-5)13-22(31)27(21)26(25)17-6-9-20(30)10-7-17/h6-11,14-15,19,26,29-30H,12-13H2,1-5H3
InChIKeyVXVWJSQVMDSRPG-UHFFFAOYSA-N
XLogP4.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3141195) is propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)C3c2ccc(O)cc2)cc1OC.
What is the InChIKey of propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is VXVWJSQVMDSRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-15(2)35-28(32)25-16(3)29-21-12-19(18-8-11-23(33-4)24(14-18)34-5)13-22(31)27(21)26(25)17-6-9-20(30)10-7-17/h6-11,14-15,19,26,29-30H,12-13H2,1-5H3.
What are the key properties of propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3141195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).