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

C28H30BrNO5 — CID 3132470

IUPACpropan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-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)C3c2cccc(Br)c2)cc1OC
InChIInChI=1S/C28H30BrNO5/c1-15(2)35-28(32)25-16(3)30-21-12-19(17-9-10-23(33-4)24(14-17)34-5)13-22(31)27(21)26(25)18-7-6-8-20(29)11-18/h6-11,14-15,19,26,30H,12-13H2,1-5H3
InChIKeyJUORSNZWLMWSCP-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.78
Rot. Bonds6

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

propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3132470) has the molecular formula C28H30BrNO5 and a molecular weight of 540.45 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3132470
Molecular FormulaC28H30BrNO5
Molecular Weight540.45 g/mol
Exact Mass539.13
IUPAC Namepropan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-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)C3c2cccc(Br)c2)cc1OC
InChIInChI=1S/C28H30BrNO5/c1-15(2)35-28(32)25-16(3)30-21-12-19(17-9-10-23(33-4)24(14-17)34-5)13-22(31)27(21)26(25)18-7-6-8-20(29)11-18/h6-11,14-15,19,26,30H,12-13H2,1-5H3
InChIKeyJUORSNZWLMWSCP-UHFFFAOYSA-N
XLogP5.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3132470) is propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-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)C3c2cccc(Br)c2)cc1OC.
What is the InChIKey of propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JUORSNZWLMWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO5/c1-15(2)35-28(32)25-16(3)30-21-12-19(17-9-10-23(33-4)24(14-17)34-5)13-22(31)27(21)26(25)18-7-6-8-20(29)11-18/h6-11,14-15,19,26,30H,12-13H2,1-5H3.
What are the key properties of propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 540.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3132470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).