2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H30BrNO5 — CID 2863362

IUPAC2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C28H30BrNO5/c1-15(2)14-35-28(33)24-16(3)30-21-11-18(17-8-6-5-7-9-17)12-22(31)26(21)25(24)19-10-20(29)27(32)23(13-19)34-4/h5-10,13,15,18,25,30,32H,11-12,14H2,1-4H3
InChIKeyQAFILSKSPCGJCJ-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.72
Rot. Bonds6

About 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863362) has the molecular formula C28H30BrNO5 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2863362
Molecular FormulaC28H30BrNO5
Molecular Weight540.45 g/mol
Exact Mass539.13
IUPAC Name2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C28H30BrNO5/c1-15(2)14-35-28(33)24-16(3)30-21-11-18(17-8-6-5-7-9-17)12-22(31)26(21)25(24)19-10-20(29)27(32)23(13-19)34-4/h5-10,13,15,18,25,30,32H,11-12,14H2,1-4H3
InChIKeyQAFILSKSPCGJCJ-UHFFFAOYSA-N
XLogP5.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863362) is 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O.
What is the InChIKey of 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QAFILSKSPCGJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO5/c1-15(2)14-35-28(33)24-16(3)30-21-11-18(17-8-6-5-7-9-17)12-22(31)26(21)25(24)19-10-20(29)27(32)23(13-19)34-4/h5-10,13,15,18,25,30,32H,11-12,14H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 540.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).