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

C27H25NO5 — CID 134138109

IUPAC[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate
SMILESCCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO5/c1-2-3-16-28-26(30)24-22-6-4-5-7-23(22)33-25(24)19-10-8-18(9-11-19)17-32-27(31)20-12-14-21(29)15-13-20/h4-15,29H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyLNWBUMHSZVTYPB-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.69
Rot. Bonds8

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

[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate (PubChem CID 134138109) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate
PubChem CID134138109
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate
SMILESCCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO5/c1-2-3-16-28-26(30)24-22-6-4-5-7-23(22)33-25(24)19-10-8-18(9-11-19)17-32-27(31)20-12-14-21(29)15-13-20/h4-15,29H,2-3,16-17H2,1H3,(H,28,30)
InChIKeyLNWBUMHSZVTYPB-UHFFFAOYSA-N
XLogP5.69
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate?
The IUPAC name of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate (CID 134138109) is [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate?
The canonical SMILES for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate is CCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)cc3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate?
The InChIKey is LNWBUMHSZVTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-2-3-16-28-26(30)24-22-6-4-5-7-23(22)33-25(24)19-10-8-18(9-11-19)17-32-27(31)20-12-14-21(29)15-13-20/h4-15,29H,2-3,16-17H2,1H3,(H,28,30).
What are the key properties of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate?
[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate has a molecular weight of 443.50 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 134138109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).