ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate

C22H20BrNO5 — CID 167492052

IUPACethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3ccc(OC)cc3)cccc2c(Br)c1O
InChIInChI=1S/C22H20BrNO5/c1-3-29-18(26)12-11-17(25)21-22(27)19(23)16-6-4-5-15(20(16)24-21)13-7-9-14(28-2)10-8-13/h4-10,27H,3,11-12H2,1-2H3
InChIKeyAHTVAMMEYVSVPU-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.90
Rot. Bonds7

About ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate

ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate (PubChem CID 167492052) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
PubChem CID167492052
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Nameethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3ccc(OC)cc3)cccc2c(Br)c1O
InChIInChI=1S/C22H20BrNO5/c1-3-29-18(26)12-11-17(25)21-22(27)19(23)16-6-4-5-15(20(16)24-21)13-7-9-14(28-2)10-8-13/h4-10,27H,3,11-12H2,1-2H3
InChIKeyAHTVAMMEYVSVPU-UHFFFAOYSA-N
XLogP4.90
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167491759
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate (CID 167492052) is ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2c(-c3ccc(OC)cc3)cccc2c(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
The InChIKey is AHTVAMMEYVSVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-3-29-18(26)12-11-17(25)21-22(27)19(23)16-6-4-5-15(20(16)24-21)13-7-9-14(28-2)10-8-13/h4-10,27H,3,11-12H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate?
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate has a molecular weight of 458.31 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).