(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid

C11H9ClO3 — CID 174173300

IUPAC(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid
SMILESO=Cc1cc(Cl)ccc1C/C=C/C(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-4-8(9(6-10)7-13)2-1-3-11(14)15/h1,3-7H,2H2,(H,14,15)/b3-1+
InChIKeySEZZIMDGQATOIP-HNQUOIGGSA-N
MW224.64 g/mol
LogP2.34
Rot. Bonds4

About (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid

(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid (PubChem CID 174173300) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid
PubChem CID174173300
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid
SMILESO=Cc1cc(Cl)ccc1C/C=C/C(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-4-8(9(6-10)7-13)2-1-3-11(14)15/h1,3-7H,2H2,(H,14,15)/b3-1+
InChIKeySEZZIMDGQATOIP-HNQUOIGGSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid (CID 174173300) is (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid is O=Cc1cc(Cl)ccc1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid?
The InChIKey is SEZZIMDGQATOIP-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-10-5-4-8(9(6-10)7-13)2-1-3-11(14)15/h1,3-7H,2H2,(H,14,15)/b3-1+.
What are the key properties of (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid?
(E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid has a molecular weight of 224.64 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-2-formylphenyl)but-2-enoic acid is sourced from PubChem (CID 174173300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).