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

C28H30BrNO5 — CID 134716085

IUPACbenzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H30BrNO5/c1-5-34-22-12-18(11-19(29)26(22)32)24-23(27(33)35-15-17-9-7-6-8-10-17)16(2)30-20-13-28(3,4)14-21(31)25(20)24/h6-12,23-24,32H,5,13-15H2,1-4H3
InChIKeyRKYOYTGVNVRBOH-UHFFFAOYSA-N
MW540.45 g/mol
LogP6.11
Rot. Bonds6

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

benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 134716085) has the molecular formula C28H30BrNO5 and a molecular weight of 540.45 g/mol. Its IUPAC name is benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID134716085
Molecular FormulaC28H30BrNO5
Molecular Weight540.45 g/mol
Exact Mass539.13
IUPAC Namebenzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C28H30BrNO5/c1-5-34-22-12-18(11-19(29)26(22)32)24-23(27(33)35-15-17-9-7-6-8-10-17)16(2)30-20-13-28(3,4)14-21(31)25(20)24/h6-12,23-24,32H,5,13-15H2,1-4H3
InChIKeyRKYOYTGVNVRBOH-UHFFFAOYSA-N
XLogP6.11
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961404
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086078
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967247
(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090009
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960045
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
2-phenoxyethyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089754
2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7331793

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 134716085) is benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OCc2ccccc2)cc(Br)c1O.
What is the InChIKey of benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RKYOYTGVNVRBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO5/c1-5-34-22-12-18(11-19(29)26(22)32)24-23(27(33)35-15-17-9-7-6-8-10-17)16(2)30-20-13-28(3,4)14-21(31)25(20)24/h6-12,23-24,32H,5,13-15H2,1-4H3.
What are the key properties of benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 540.45 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 134716085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).