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

C20H22BrNO3 — CID 3503357

IUPACpropan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)C2C(=O)CCC=C2N1
InChIInChI=1S/C20H22BrNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-8,10-11,18-19,22H,5,9H2,1-3H3
InChIKeyHOONKCMAAIOJHN-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.22
Rot. Bonds3

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

propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3503357) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3503357
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namepropan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)C2C(=O)CCC=C2N1
InChIInChI=1S/C20H22BrNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-8,10-11,18-19,22H,5,9H2,1-3H3
InChIKeyHOONKCMAAIOJHN-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3503357) is propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)C2C(=O)CCC=C2N1.
What is the InChIKey of propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HOONKCMAAIOJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-11(2)25-20(24)17-12(3)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)10-13/h4,6-8,10-11,18-19,22H,5,9H2,1-3H3.
What are the key properties of propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3503357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).