methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate

C15H13BrO4 — CID 43186323

IUPACmethyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrO4/c1-9(15(18)19-2)14(17)13-8-7-12(20-13)10-3-5-11(16)6-4-10/h3-8,14,17H,1H2,2H3
InChIKeyHJVGQXAHWYHAQL-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate

methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 43186323) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate
PubChem CID43186323
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Namemethyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrO4/c1-9(15(18)19-2)14(17)13-8-7-12(20-13)10-3-5-11(16)6-4-10/h3-8,14,17H,1H2,2H3
InChIKeyHJVGQXAHWYHAQL-UHFFFAOYSA-N
XLogP3.47
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[5-(4-bromophenyl)furan-2-yl]ethanol
CID 102192437
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
5-(4-bromophenyl)furan-2-carbohydrazide
CID 4697634
5-(4-bromophenyl)-N-tert-butylfuran-2-carboxamide
CID 1370910
methyl 4-(5-propan-2-ylfuran-2-yl)benzoate
CID 155632242
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 3786535
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
methyl 2-[(S)-hydroxy(pyridin-4-yl)methyl]prop-2-enoate
CID 42547621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate (CID 43186323) is methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is HJVGQXAHWYHAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-9(15(18)19-2)14(17)13-8-7-12(20-13)10-3-5-11(16)6-4-10/h3-8,14,17H,1H2,2H3.
What are the key properties of methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate?
methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 337.17 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-bromophenyl)furan-2-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 43186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).