dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate

C20H21BrO7 — CID 70389783

IUPACdimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)C(=O)[C@@H](C)c1ccc2c(Br)c(OC)ccc2c1
InChIInChI=1S/C20H21BrO7/c1-10(17(22)15(19(24)27-3)18(23)20(25)28-4)11-5-7-13-12(9-11)6-8-14(26-2)16(13)21/h5-10,15,18,23H,1-4H3/t10-,15?,18?/m0/s1
InChIKeyOIOVXPXBVBONFR-OJJOVDNXSA-N
MW453.29 g/mol
LogP2.61
Rot. Bonds7

About dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate

dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate (PubChem CID 70389783) has the molecular formula C20H21BrO7 and a molecular weight of 453.29 g/mol. Its IUPAC name is dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate
PubChem CID70389783
Molecular FormulaC20H21BrO7
Molecular Weight453.29 g/mol
Exact Mass452.05
IUPAC Namedimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(C(=O)OC)C(=O)[C@@H](C)c1ccc2c(Br)c(OC)ccc2c1
InChIInChI=1S/C20H21BrO7/c1-10(17(22)15(19(24)27-3)18(23)20(25)28-4)11-5-7-13-12(9-11)6-8-14(26-2)16(13)21/h5-10,15,18,23H,1-4H3/t10-,15?,18?/m0/s1
InChIKeyOIOVXPXBVBONFR-OJJOVDNXSA-N
XLogP2.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate 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

2-(5-bromo-6-methoxynaphthalen-2-yl)propanamide
CID 19821063
(2S)-2-(5-chloro-6-methoxynaphthalen-2-yl)propanoic acid
CID 13075209
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
CID 102444270
(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
CID 102169358
2-(1-bromonaphthalen-2-yl)oxy-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28579033
methyl 2-hydroxy-2-(3-methoxy-4-propan-2-ylphenyl)acetate
CID 117349069
ethyl 2-(5-methoxynaphthalen-2-yl)propanoate
CID 138986784
(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
CID 18462437
methyl 2-(3-bromo-4-propan-2-yloxyphenyl)propanoate
CID 105426774
(5-bromonaphthalen-2-yl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104193

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate?
The IUPAC name of dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate (CID 70389783) is dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate is COC(=O)C(O)C(C(=O)OC)C(=O)[C@@H](C)c1ccc2c(Br)c(OC)ccc2c1.
What is the InChIKey of dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate?
The InChIKey is OIOVXPXBVBONFR-OJJOVDNXSA-N. The full InChI is InChI=1S/C20H21BrO7/c1-10(17(22)15(19(24)27-3)18(23)20(25)28-4)11-5-7-13-12(9-11)6-8-14(26-2)16(13)21/h5-10,15,18,23H,1-4H3/t10-,15?,18?/m0/s1.
What are the key properties of dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate?
dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate has a molecular weight of 453.29 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoyl]-3-hydroxybutanedioate is sourced from PubChem (CID 70389783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).