(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate

C13H17BrO5 — CID 91079302

IUPAC(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate
SMILESCOCC(Br)C(=O)Oc1c(OC)cc(C)cc1OC
InChIInChI=1S/C13H17BrO5/c1-8-5-10(17-3)12(11(6-8)18-4)19-13(15)9(14)7-16-2/h5-6,9H,7H2,1-4H3
InChIKeyXGQOTBCGMORGKS-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.33
Rot. Bonds6

About (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate

(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate (PubChem CID 91079302) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate.

Molecular Properties

Compound Name(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate
PubChem CID91079302
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate
SMILESCOCC(Br)C(=O)Oc1c(OC)cc(C)cc1OC
InChIInChI=1S/C13H17BrO5/c1-8-5-10(17-3)12(11(6-8)18-4)19-13(15)9(14)7-16-2/h5-6,9H,7H2,1-4H3
InChIKeyXGQOTBCGMORGKS-UHFFFAOYSA-N
XLogP2.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]-3-methylbutanoate
CID 139919274
(2,6-dimethoxy-4-methylphenyl) 2-[2-methoxyethyl(methyl)amino]-4-methylpentanoate
CID 57246423
(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-ethoxyethyl)amino]-4-methoxybutanoate
CID 91533219
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
CID 129365299
(2,6-dimethoxy-4-methylphenyl) (2R)-2-morpholin-4-ylbutanoate
CID 101146486
2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
CID 161097677
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
(2,6-dimethoxy-4-methylphenyl) 2-(3,6-dihydro-2H-pyridin-1-yl)butanoate
CID 11726931
(2,6-dimethoxy-4-methylphenyl) 4-ethoxy-2-morpholin-4-ylbutanoate
CID 90744198
ethyl 2-amino-3-(2-hydroxy-3-methoxy-5-methylphenyl)propanoate
CID 170885808
2-(2-bromo-6-methoxy-4-methylphenoxy)acetic acid
CID 172907938
6-(2,6-dimethoxy-4-methylphenoxy)hexan-3-one
CID 106802063

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate?
The IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate (CID 91079302) is (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate.
What is the SMILES notation for (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate?
The canonical SMILES for (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate is COCC(Br)C(=O)Oc1c(OC)cc(C)cc1OC.
What is the InChIKey of (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate?
The InChIKey is XGQOTBCGMORGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-8-5-10(17-3)12(11(6-8)18-4)19-13(15)9(14)7-16-2/h5-6,9H,7H2,1-4H3.
What are the key properties of (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate?
(2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate has a molecular weight of 333.18 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-4-methylphenyl) 2-bromo-3-methoxypropanoate is sourced from PubChem (CID 91079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).