4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one

C17H10Cl4O3 — CID 57154912

IUPAC4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(C=CC2OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C17H10Cl4O3/c1-23-9-5-2-8(3-6-9)4-7-10-11-12(17(22)24-10)14(19)16(21)15(20)13(11)18/h2-7,10H,1H3
InChIKeyIHUKQXJUULUVDJ-UHFFFAOYSA-N
MW404.08 g/mol
LogP6.23
Rot. Bonds3

About 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one

4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one (PubChem CID 57154912) has the molecular formula C17H10Cl4O3 and a molecular weight of 404.08 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one
PubChem CID57154912
Molecular FormulaC17H10Cl4O3
Molecular Weight404.08 g/mol
Exact Mass401.94
IUPAC Name4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(C=CC2OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C17H10Cl4O3/c1-23-9-5-2-8(3-6-9)4-7-10-11-12(17(22)24-10)14(19)16(21)15(20)13(11)18/h2-7,10H,1H3
InChIKeyIHUKQXJUULUVDJ-UHFFFAOYSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.08
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one (CID 57154912) is 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one is COc1ccc(C=CC2OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one?
The InChIKey is IHUKQXJUULUVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl4O3/c1-23-9-5-2-8(3-6-9)4-7-10-11-12(17(22)24-10)14(19)16(21)15(20)13(11)18/h2-7,10H,1H3.
What are the key properties of 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one?
4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one has a molecular weight of 404.08 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3-[2-(4-methoxyphenyl)ethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57154912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).