ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate

C19H17BrO5 — CID 132527453

IUPACethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate
SMILESCCOC(=O)[C@H](Br)[C@@H]1OC(=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C19H17BrO5/c1-2-23-19(22)16(20)17-14-9-8-13(10-15(14)18(21)25-17)24-11-12-6-4-3-5-7-12/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1
InChIKeyWCBLHCKQDWCFRQ-IAGOWNOFSA-N
MW405.24 g/mol
LogP3.80
Rot. Bonds6

About ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate

ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate (PubChem CID 132527453) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate
PubChem CID132527453
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Nameethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate
SMILESCCOC(=O)[C@H](Br)[C@@H]1OC(=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C19H17BrO5/c1-2-23-19(22)16(20)17-14-9-8-13(10-15(14)18(21)25-17)24-11-12-6-4-3-5-7-12/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1
InChIKeyWCBLHCKQDWCFRQ-IAGOWNOFSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl (2R)-2-amino-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoate
CID 154815416
ethyl (2R)-2-amino-3-[3-(4-phenylmethoxyphenyl)phenyl]propanoate
CID 154815424
ethyl 3-phenylmethoxy-1a,6-dihydrocyclopropa[a]indene-1-carboxylate
CID 135245038
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
5-phenylmethoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 83039045

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate?
The IUPAC name of ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate (CID 132527453) is ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate?
The canonical SMILES for ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate is CCOC(=O)[C@H](Br)[C@@H]1OC(=O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate?
The InChIKey is WCBLHCKQDWCFRQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17BrO5/c1-2-23-19(22)16(20)17-14-9-8-13(10-15(14)18(21)25-17)24-11-12-6-4-3-5-7-12/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate?
ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate has a molecular weight of 405.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 132527453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).