[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate

C27H25NO5 — CID 134133944

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3cccc(O)c3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO5/c1-17(2)15-28-26(30)24-22-8-3-4-9-23(22)33-25(24)19-12-10-18(11-13-19)16-32-27(31)20-6-5-7-21(29)14-20/h3-14,17,29H,15-16H2,1-2H3,(H,28,30)
InChIKeyZBVOCVDHJOZWSY-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.55
Rot. Bonds7

About [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate (PubChem CID 134133944) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate
PubChem CID134133944
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate
SMILESCC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3cccc(O)c3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO5/c1-17(2)15-28-26(30)24-22-8-3-4-9-23(22)33-25(24)19-12-10-18(11-13-19)16-32-27(31)20-6-5-7-21(29)14-20/h3-14,17,29H,15-16H2,1-2H3,(H,28,30)
InChIKeyZBVOCVDHJOZWSY-UHFFFAOYSA-N
XLogP5.55
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate (CID 134133944) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate is CC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3cccc(O)c3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate?
The InChIKey is ZBVOCVDHJOZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-17(2)15-28-26(30)24-22-8-3-4-9-23(22)33-25(24)19-12-10-18(11-13-19)16-32-27(31)20-6-5-7-21(29)14-20/h3-14,17,29H,15-16H2,1-2H3,(H,28,30).
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3-hydroxybenzoate has a molecular weight of 443.50 g/mol, XLogP of 5.55, 7 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 3-hydroxybenzoate is sourced from PubChem (CID 134133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).