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

C24H30BrNO5 — CID 3122535

IUPACpropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C24H30BrNO5/c1-7-30-18-9-14(8-15(25)22(18)28)20-19(23(29)31-12(2)3)13(4)26-16-10-24(5,6)11-17(27)21(16)20/h8-9,12,20,26,28H,7,10-11H2,1-6H3
InChIKeyOXHMRPPZHMBOFF-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.11
Rot. Bonds5

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

propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3122535) has the molecular formula C24H30BrNO5 and a molecular weight of 492.41 g/mol. Its IUPAC name is propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3122535
Molecular FormulaC24H30BrNO5
Molecular Weight492.41 g/mol
Exact Mass491.13
IUPAC Namepropan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C24H30BrNO5/c1-7-30-18-9-14(8-15(25)22(18)28)20-19(23(29)31-12(2)3)13(4)26-16-10-24(5,6)11-17(27)21(16)20/h8-9,12,20,26,28H,7,10-11H2,1-6H3
InChIKeyOXHMRPPZHMBOFF-UHFFFAOYSA-N
XLogP5.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261
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 (4S)-4-(3,5-dibromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101068
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
ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097071
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
2-propoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872553
2-ethylsulfanylethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51471688
propan-2-yl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3145942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is OXHMRPPZHMBOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO5/c1-7-30-18-9-14(8-15(25)22(18)28)20-19(23(29)31-12(2)3)13(4)26-16-10-24(5,6)11-17(27)21(16)20/h8-9,12,20,26,28H,7,10-11H2,1-6H3.
What are the key properties of propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3122535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).