propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H25Br2NO4 — CID 1101068

IUPACpropan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cc(Br)cc(Br)c2O)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H25Br2NO4/c1-10(2)29-21(28)17-11(3)25-15-8-22(4,5)9-16(26)19(15)18(17)13-6-12(23)7-14(24)20(13)27/h6-7,10,18,25,27H,8-9H2,1-5H3/t18-/m1/s1
InChIKeyIRAWZXNAJKVOTF-GOSISDBHSA-N
MW527.25 g/mol
LogP5.47
Rot. Bonds3

About propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1101068) has the molecular formula C22H25Br2NO4 and a molecular weight of 527.25 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1101068
Molecular FormulaC22H25Br2NO4
Molecular Weight527.25 g/mol
Exact Mass525.02
IUPAC Namepropan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cc(Br)cc(Br)c2O)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H25Br2NO4/c1-10(2)29-21(28)17-11(3)25-15-8-22(4,5)9-16(26)19(15)18(17)13-6-12(23)7-14(24)20(13)27/h6-7,10,18,25,27H,8-9H2,1-5H3/t18-/m1/s1
InChIKeyIRAWZXNAJKVOTF-GOSISDBHSA-N
XLogP5.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2863251
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
propan-2-yl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3145942
propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049416
[(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1039476
propan-2-yl 4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3305169
propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399111
propan-2-yl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097464
propan-2-yl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2863246
methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
propan-2-yl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110240

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1101068) is propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cc(Br)cc(Br)c2O)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IRAWZXNAJKVOTF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25Br2NO4/c1-10(2)29-21(28)17-11(3)25-15-8-22(4,5)9-16(26)19(15)18(17)13-6-12(23)7-14(24)20(13)27/h6-7,10,18,25,27H,8-9H2,1-5H3/t18-/m1/s1.
What are the key properties of propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 527.25 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1101068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).