(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid

C11H9ClO4 — CID 54581659

IUPAC(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c12-9-3-1-8(2-4-9)7-16-11(15)6-5-10(13)14/h1-6H,7H2,(H,13,14)/b6-5+
InChIKeyAZERHVMWVHIJCA-AATRIKPKSA-N
MW240.64 g/mol
LogP2.02
Rot. Bonds4

About (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid

(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 54581659) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid
PubChem CID54581659
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c12-9-3-1-8(2-4-9)7-16-11(15)6-5-10(13)14/h1-6H,7H2,(H,13,14)/b6-5+
InChIKeyAZERHVMWVHIJCA-AATRIKPKSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid (CID 54581659) is (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is AZERHVMWVHIJCA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9ClO4/c12-9-3-1-8(2-4-9)7-16-11(15)6-5-10(13)14/h1-6H,7H2,(H,13,14)/b6-5+.
What are the key properties of (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 240.64 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-chlorophenyl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).