(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid

C14H11ClO4 — CID 102537215

IUPAC(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C/C(=O)O)o2)ccc1Cl
InChIInChI=1S/C14H11ClO4/c1-9-8-11(2-5-12(9)15)19-14-7-4-10(18-14)3-6-13(16)17/h2-8H,1H3,(H,16,17)/b6-3+
InChIKeyMZKUYCCTDCKXCE-ZZXKWVIFSA-N
MW278.69 g/mol
LogP4.13
Rot. Bonds4

About (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid (PubChem CID 102537215) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
PubChem CID102537215
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C/C(=O)O)o2)ccc1Cl
InChIInChI=1S/C14H11ClO4/c1-9-8-11(2-5-12(9)15)19-14-7-4-10(18-14)3-6-13(16)17/h2-8H,1H3,(H,16,17)/b6-3+
InChIKeyMZKUYCCTDCKXCE-ZZXKWVIFSA-N
XLogP4.13
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid (CID 102537215) is (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid is Cc1cc(Oc2ccc(/C=C/C(=O)O)o2)ccc1Cl.
What is the InChIKey of (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid?
The InChIKey is MZKUYCCTDCKXCE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-9-8-11(2-5-12(9)15)19-14-7-4-10(18-14)3-6-13(16)17/h2-8H,1H3,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid has a molecular weight of 278.69 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102537215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).