methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate

C14H13BrO4 — CID 131843760

IUPACmethyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
SMILESCOC(=O)C=C(CBr)c1cc2cc(OC)ccc2o1
InChIInChI=1S/C14H13BrO4/c1-17-11-3-4-12-9(5-11)6-13(19-12)10(8-15)7-14(16)18-2/h3-7H,8H2,1-2H3
InChIKeyAHYADPLXTBMHAC-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate

methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate (PubChem CID 131843760) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
PubChem CID131843760
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Namemethyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
SMILESCOC(=O)C=C(CBr)c1cc2cc(OC)ccc2o1
InChIInChI=1S/C14H13BrO4/c1-17-11-3-4-12-9(5-11)6-13(19-12)10(8-15)7-14(16)18-2/h3-7H,8H2,1-2H3
InChIKeyAHYADPLXTBMHAC-UHFFFAOYSA-N
XLogP3.39
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate 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 (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
5-methoxy-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 51432206
(4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797594
N-(3-bromophenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 51432230
[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
CID 101192784
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
(3,4-dichlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
CID 2797612
5-bromo-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 2986420
N-(3-ethoxyphenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 126194395
1-[(5-methoxy-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 46236390
N-(4-chloro-2-hydroxyphenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 126194096
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate?
The IUPAC name of methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate (CID 131843760) is methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate.
What is the SMILES notation for methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate?
The canonical SMILES for methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate is COC(=O)C=C(CBr)c1cc2cc(OC)ccc2o1.
What is the InChIKey of methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate?
The InChIKey is AHYADPLXTBMHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c1-17-11-3-4-12-9(5-11)6-13(19-12)10(8-15)7-14(16)18-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate?
methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate has a molecular weight of 325.16 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate is sourced from PubChem (CID 131843760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).