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

C28H18Cl4O6 — CID 19748340

IUPAC[4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C28H18Cl4O6/c1-13(2)25(33)36-17-9-5-15(6-10-17)28(16-7-11-18(12-8-16)37-26(34)14(3)4)20-19(27(35)38-28)21(29)23(31)24(32)22(20)30/h5-12H,1,3H2,2,4H3
InChIKeyKXNBPEHMPXYBJD-UHFFFAOYSA-N
MW592.26 g/mol
LogP7.73
Rot. Bonds6

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

[4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 19748340) has the molecular formula C28H18Cl4O6 and a molecular weight of 592.26 g/mol. Its IUPAC name is [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate
PubChem CID19748340
Molecular FormulaC28H18Cl4O6
Molecular Weight592.26 g/mol
Exact Mass589.99
IUPAC Name[4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1
InChIInChI=1S/C28H18Cl4O6/c1-13(2)25(33)36-17-9-5-15(6-10-17)28(16-7-11-18(12-8-16)37-26(34)14(3)4)20-19(27(35)38-28)21(29)23(31)24(32)22(20)30/h5-12H,1,3H2,2,4H3
InChIKeyKXNBPEHMPXYBJD-UHFFFAOYSA-N
XLogP7.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.26
LogP ≤ 57.73
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-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate (CID 19748340) is [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=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-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KXNBPEHMPXYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl4O6/c1-13(2)25(33)36-17-9-5-15(6-10-17)28(16-7-11-18(12-8-16)37-26(34)14(3)4)20-19(27(35)38-28)21(29)23(31)24(32)22(20)30/h5-12H,1,3H2,2,4H3.
What are the key properties of [4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate?
[4-[4,5,6,7-tetrachloro-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 592.26 g/mol, XLogP of 7.73, 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-1-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 19748340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).