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

C25H28O7 — CID 67735167

IUPAC(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(COCc2c(C)c3c(c(O)c2C/C=C(\C)CCC(=O)O)COC3=O)cc1
InChIInChI=1S/C25H28O7/c1-15(5-11-22(26)27)4-10-19-20(13-31-12-17-6-8-18(30-3)9-7-17)16(2)23-21(24(19)28)14-32-25(23)29/h4,6-9,28H,5,10-14H2,1-3H3,(H,26,27)/b15-4+
InChIKeyRCRNVULMICACHN-SYZQJQIISA-N
MW440.49 g/mol
LogP4.45
Rot. Bonds10

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

(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 67735167) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID67735167
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1ccc(COCc2c(C)c3c(c(O)c2C/C=C(\C)CCC(=O)O)COC3=O)cc1
InChIInChI=1S/C25H28O7/c1-15(5-11-22(26)27)4-10-19-20(13-31-12-17-6-8-18(30-3)9-7-17)16(2)23-21(24(19)28)14-32-25(23)29/h4,6-9,28H,5,10-14H2,1-3H3,(H,26,27)/b15-4+
InChIKeyRCRNVULMICACHN-SYZQJQIISA-N
XLogP4.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 67735167) is (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1ccc(COCc2c(C)c3c(c(O)c2C/C=C(\C)CCC(=O)O)COC3=O)cc1.
What is the InChIKey of (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is RCRNVULMICACHN-SYZQJQIISA-N. The full InChI is InChI=1S/C25H28O7/c1-15(5-11-22(26)27)4-10-19-20(13-31-12-17-6-8-18(30-3)9-7-17)16(2)23-21(24(19)28)14-32-25(23)29/h4,6-9,28H,5,10-14H2,1-3H3,(H,26,27)/b15-4+.
What are the key properties of (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 440.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-7-methyl-1-oxo-3H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 67735167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).