(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid

C19H13ClO4 — CID 170873364

IUPAC(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc2oc(C(=O)c3ccc(Cl)cc3)cc2c1)C(=O)O
InChIInChI=1S/C19H13ClO4/c1-11(19(22)23)8-12-2-7-16-14(9-12)10-17(24-16)18(21)13-3-5-15(20)6-4-13/h2-10H,1H3,(H,22,23)/b11-8+
InChIKeyDQTYGKCAJYRTBE-DHZHZOJOSA-N
MW340.76 g/mol
LogP4.81
Rot. Bonds4

About (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid

(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid (PubChem CID 170873364) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
PubChem CID170873364
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc2oc(C(=O)c3ccc(Cl)cc3)cc2c1)C(=O)O
InChIInChI=1S/C19H13ClO4/c1-11(19(22)23)8-12-2-7-16-14(9-12)10-17(24-16)18(21)13-3-5-15(20)6-4-13/h2-10H,1H3,(H,22,23)/b11-8+
InChIKeyDQTYGKCAJYRTBE-DHZHZOJOSA-N
XLogP4.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.81
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)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid (CID 170873364) is (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc2oc(C(=O)c3ccc(Cl)cc3)cc2c1)C(=O)O.
What is the InChIKey of (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is DQTYGKCAJYRTBE-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H13ClO4/c1-11(19(22)23)8-12-2-7-16-14(9-12)10-17(24-16)18(21)13-3-5-15(20)6-4-13/h2-10H,1H3,(H,22,23)/b11-8+.
What are the key properties of (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 340.76 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).