methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate

C24H24BrNO6 — CID 110208004

IUPACmethyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C24H24BrNO6/c1-14-11-21(29)23(17(13-22(30)32-2)16-5-3-4-6-18(16)25)24(31)26(14)10-9-15-7-8-19(27)20(28)12-15/h3-8,11-12,17,27-29H,9-10,13H2,1-2H3
InChIKeyKSXRYKJGTOOMTL-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.97
Rot. Bonds7

About methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 110208004) has the molecular formula C24H24BrNO6 and a molecular weight of 502.36 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
PubChem CID110208004
Molecular FormulaC24H24BrNO6
Molecular Weight502.36 g/mol
Exact Mass501.08
IUPAC Namemethyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C24H24BrNO6/c1-14-11-21(29)23(17(13-22(30)32-2)16-5-3-4-6-18(16)25)24(31)26(14)10-9-15-7-8-19(27)20(28)12-15/h3-8,11-12,17,27-29H,9-10,13H2,1-2H3
InChIKeyKSXRYKJGTOOMTL-UHFFFAOYSA-N
XLogP3.97
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 124876131
methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 110206094
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894
methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methyl-2-oxo-1H-quinolin-3-yl)propanoate
CID 110208129
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124877041
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate
CID 124879983
methyl (3R)-3-(6-chloro-4-oxochromen-3-yl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124876779
methyl (3R)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 99989619
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 124917544
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 124917508
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 99993169

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 110208004) is methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)CC(c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.
What is the InChIKey of methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?
The InChIKey is KSXRYKJGTOOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO6/c1-14-11-21(29)23(17(13-22(30)32-2)16-5-3-4-6-18(16)25)24(31)26(14)10-9-15-7-8-19(27)20(28)12-15/h3-8,11-12,17,27-29H,9-10,13H2,1-2H3.
What are the key properties of methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate?
methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 502.36 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 110208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).