(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate

C26H21ClO4 — CID 14579772

IUPAC(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate
SMILESCCCc1cc(Cl)c2oc(C(=O)c3ccccc3)c(C)c2c1OC(=O)c1ccccc1
InChIInChI=1S/C26H21ClO4/c1-3-10-19-15-20(27)25-21(24(19)31-26(29)18-13-8-5-9-14-18)16(2)23(30-25)22(28)17-11-6-4-7-12-17/h4-9,11-15H,3,10H2,1-2H3
InChIKeyZDTADKSJBGZORS-UHFFFAOYSA-N
MW432.90 g/mol
LogP6.80
Rot. Bonds6

About (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate

(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate (PubChem CID 14579772) has the molecular formula C26H21ClO4 and a molecular weight of 432.90 g/mol. Its IUPAC name is (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate.

Molecular Properties

Compound Name(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate
PubChem CID14579772
Molecular FormulaC26H21ClO4
Molecular Weight432.90 g/mol
Exact Mass432.11
IUPAC Name(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate
SMILESCCCc1cc(Cl)c2oc(C(=O)c3ccccc3)c(C)c2c1OC(=O)c1ccccc1
InChIInChI=1S/C26H21ClO4/c1-3-10-19-15-20(27)25-21(24(19)31-26(29)18-13-8-5-9-14-18)16(2)23(30-25)22(28)17-11-6-4-7-12-17/h4-9,11-15H,3,10H2,1-2H3
InChIKeyZDTADKSJBGZORS-UHFFFAOYSA-N
XLogP6.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate?
The IUPAC name of (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate (CID 14579772) is (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate.
What is the SMILES notation for (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate?
The canonical SMILES for (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate is CCCc1cc(Cl)c2oc(C(=O)c3ccccc3)c(C)c2c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate?
The InChIKey is ZDTADKSJBGZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO4/c1-3-10-19-15-20(27)25-21(24(19)31-26(29)18-13-8-5-9-14-18)16(2)23(30-25)22(28)17-11-6-4-7-12-17/h4-9,11-15H,3,10H2,1-2H3.
What are the key properties of (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate?
(2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate has a molecular weight of 432.90 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-7-chloro-3-methyl-5-propyl-1-benzofuran-4-yl) benzoate is sourced from PubChem (CID 14579772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).