(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C26H28O7 — CID 89424085

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC=C(OCc1ccccc1)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C26H28O7/c1-16(11-13-22(27)28)10-12-20-24(30-4)17(2)21-15-32-26(29)23(21)25(20)33-18(3)31-14-19-8-6-5-7-9-19/h5-10H,3,11-15H2,1-2,4H3,(H,27,28)/b16-10+
InChIKeyCYWVYBFNLWPDNI-MHWRWJLKSA-N
MW452.50 g/mol
LogP5.09
Rot. Bonds11

About (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 89424085) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID89424085
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESC=C(OCc1ccccc1)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C26H28O7/c1-16(11-13-22(27)28)10-12-20-24(30-4)17(2)21-15-32-26(29)23(21)25(20)33-18(3)31-14-19-8-6-5-7-9-19/h5-10H,3,11-15H2,1-2,4H3,(H,27,28)/b16-10+
InChIKeyCYWVYBFNLWPDNI-MHWRWJLKSA-N
XLogP5.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 89424085) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is C=C(OCc1ccccc1)Oc1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is CYWVYBFNLWPDNI-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H28O7/c1-16(11-13-22(27)28)10-12-20-24(30-4)17(2)21-15-32-26(29)23(21)25(20)33-18(3)31-14-19-8-6-5-7-9-19/h5-10H,3,11-15H2,1-2,4H3,(H,27,28)/b16-10+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 452.50 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 89424085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).