5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran

C25H21ClO3 — CID 44607070

IUPAC5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran
SMILESCOc1ccc(/C(Cl)=C\c2cc(OC)c3oc(-c4ccccc4)c(C)c3c2)cc1
InChIInChI=1S/C25H21ClO3/c1-16-21-13-17(14-22(26)18-9-11-20(27-2)12-10-18)15-23(28-3)25(21)29-24(16)19-7-5-4-6-8-19/h4-15H,1-3H3/b22-14+
InChIKeyRTFCKUYDFLUZRV-HYARGMPZSA-N
MW404.89 g/mol
LogP7.16
Rot. Bonds5

About 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran

5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran (PubChem CID 44607070) has the molecular formula C25H21ClO3 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran.

Molecular Properties

Compound Name5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran
PubChem CID44607070
Molecular FormulaC25H21ClO3
Molecular Weight404.89 g/mol
Exact Mass404.12
IUPAC Name5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran
SMILESCOc1ccc(/C(Cl)=C\c2cc(OC)c3oc(-c4ccccc4)c(C)c3c2)cc1
InChIInChI=1S/C25H21ClO3/c1-16-21-13-17(14-22(26)18-9-11-20(27-2)12-10-18)15-23(28-3)25(21)29-24(16)19-7-5-4-6-8-19/h4-15H,1-3H3/b22-14+
InChIKeyRTFCKUYDFLUZRV-HYARGMPZSA-N
XLogP7.16
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran?
The IUPAC name of 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran (CID 44607070) is 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran.
What is the SMILES notation for 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran?
The canonical SMILES for 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran is COc1ccc(/C(Cl)=C\c2cc(OC)c3oc(-c4ccccc4)c(C)c3c2)cc1.
What is the InChIKey of 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran?
The InChIKey is RTFCKUYDFLUZRV-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21ClO3/c1-16-21-13-17(14-22(26)18-9-11-20(27-2)12-10-18)15-23(28-3)25(21)29-24(16)19-7-5-4-6-8-19/h4-15H,1-3H3/b22-14+.
What are the key properties of 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran?
5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran has a molecular weight of 404.89 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-chloro-2-(4-methoxyphenyl)ethenyl]-7-methoxy-3-methyl-2-phenyl-1-benzofuran is sourced from PubChem (CID 44607070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).