(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate

C23H21ClO3 — CID 54494063

IUPAC(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate
SMILESO=C(Oc1ccc(Cl)cc1)C(Cc1coc(Cc2ccccc2)c1)C1CC1
InChIInChI=1S/C23H21ClO3/c24-19-8-10-20(11-9-19)27-23(25)22(18-6-7-18)14-17-13-21(26-15-17)12-16-4-2-1-3-5-16/h1-5,8-11,13,15,18,22H,6-7,12,14H2
InChIKeyXXUXUVNREHZFMF-UHFFFAOYSA-N
MW380.87 g/mol
LogP5.70
Rot. Bonds7

About (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate

(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate (PubChem CID 54494063) has the molecular formula C23H21ClO3 and a molecular weight of 380.87 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate
PubChem CID54494063
Molecular FormulaC23H21ClO3
Molecular Weight380.87 g/mol
Exact Mass380.12
IUPAC Name(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate
SMILESO=C(Oc1ccc(Cl)cc1)C(Cc1coc(Cc2ccccc2)c1)C1CC1
InChIInChI=1S/C23H21ClO3/c24-19-8-10-20(11-9-19)27-23(25)22(18-6-7-18)14-17-13-21(26-15-17)12-16-4-2-1-3-5-16/h1-5,8-11,13,15,18,22H,6-7,12,14H2
InChIKeyXXUXUVNREHZFMF-UHFFFAOYSA-N
XLogP5.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate?
The IUPAC name of (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate (CID 54494063) is (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate.
What is the SMILES notation for (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate?
The canonical SMILES for (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate is O=C(Oc1ccc(Cl)cc1)C(Cc1coc(Cc2ccccc2)c1)C1CC1.
What is the InChIKey of (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate?
The InChIKey is XXUXUVNREHZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3/c24-19-8-10-20(11-9-19)27-23(25)22(18-6-7-18)14-17-13-21(26-15-17)12-16-4-2-1-3-5-16/h1-5,8-11,13,15,18,22H,6-7,12,14H2.
What are the key properties of (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate?
(4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate has a molecular weight of 380.87 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(5-benzylfuran-3-yl)-2-cyclopropylpropanoate is sourced from PubChem (CID 54494063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).