[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C29H27NO5 — CID 134134548

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)/C=C/c3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C29H27NO5/c1-19(2)17-30-29(33)27-24-5-3-4-6-25(24)35-28(27)22-12-7-21(8-13-22)18-34-26(32)16-11-20-9-14-23(31)15-10-20/h3-16,19,31H,17-18H2,1-2H3,(H,30,33)/b16-11+
InChIKeyIHGSZIUDKDXRCP-LFIBNONCSA-N
MW469.54 g/mol
LogP5.95
Rot. Bonds8

About [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 134134548) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID134134548
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)/C=C/c3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C29H27NO5/c1-19(2)17-30-29(33)27-24-5-3-4-6-25(24)35-28(27)22-12-7-21(8-13-22)18-34-26(32)16-11-20-9-14-23(31)15-10-20/h3-16,19,31H,17-18H2,1-2H3,(H,30,33)/b16-11+
InChIKeyIHGSZIUDKDXRCP-LFIBNONCSA-N
XLogP5.95
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 134134548) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(C)CNC(=O)c1c(-c2ccc(COC(=O)/C=C/c3ccc(O)cc3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is IHGSZIUDKDXRCP-LFIBNONCSA-N. The full InChI is InChI=1S/C29H27NO5/c1-19(2)17-30-29(33)27-24-5-3-4-6-25(24)35-28(27)22-12-7-21(8-13-22)18-34-26(32)16-11-20-9-14-23(31)15-10-20/h3-16,19,31H,17-18H2,1-2H3,(H,30,33)/b16-11+.
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 469.54 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 134134548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).