ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate

C13H15BrO3 — CID 11958195

IUPACethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)c1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)9(2)8-12(15)10-4-6-11(14)7-5-10/h4-7,12,15H,2-3,8H2,1H3
InChIKeyNIPFXNZOBKMLKH-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate

ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate (PubChem CID 11958195) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
PubChem CID11958195
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
SMILESC=C(CC(O)c1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)9(2)8-12(15)10-4-6-11(14)7-5-10/h4-7,12,15H,2-3,8H2,1H3
InChIKeyNIPFXNZOBKMLKH-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate (CID 11958195) is ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate is C=C(CC(O)c1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate?
The InChIKey is NIPFXNZOBKMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-17-13(16)9(2)8-12(15)10-4-6-11(14)7-5-10/h4-7,12,15H,2-3,8H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate?
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate has a molecular weight of 299.16 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 11958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).