[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate

C26H14Cl4O6 — CID 19748330

IUPAC[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2(c3ccc(OC(=O)C=C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C26H14Cl4O6/c1-3-17(31)34-15-9-5-13(6-10-15)26(14-7-11-16(12-8-14)35-18(32)4-2)20-19(25(33)36-26)21(27)23(29)24(30)22(20)28/h3-12H,1-2H2
InChIKeyZKQQGHLGDSPWTO-UHFFFAOYSA-N
MW564.20 g/mol
LogP6.95
Rot. Bonds6

About [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate

[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate (PubChem CID 19748330) has the molecular formula C26H14Cl4O6 and a molecular weight of 564.20 g/mol. Its IUPAC name is [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate
PubChem CID19748330
Molecular FormulaC26H14Cl4O6
Molecular Weight564.20 g/mol
Exact Mass561.95
IUPAC Name[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2(c3ccc(OC(=O)C=C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C26H14Cl4O6/c1-3-17(31)34-15-9-5-13(6-10-15)26(14-7-11-16(12-8-14)35-18(32)4-2)20-19(25(33)36-26)21(27)23(29)24(30)22(20)28/h3-12H,1-2H2
InChIKeyZKQQGHLGDSPWTO-UHFFFAOYSA-N
XLogP6.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.20
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate (CID 19748330) is [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C2(c3ccc(OC(=O)C=C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1.
What is the InChIKey of [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate?
The InChIKey is ZKQQGHLGDSPWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl4O6/c1-3-17(31)34-15-9-5-13(6-10-15)26(14-7-11-16(12-8-14)35-18(32)4-2)20-19(25(33)36-26)21(27)23(29)24(30)22(20)28/h3-12H,1-2H2.
What are the key properties of [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate?
[4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate has a molecular weight of 564.20 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,5,6,7-tetrachloro-3-oxo-1-(4-prop-2-enoyloxyphenyl)-2-benzofuran-1-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 19748330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).