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

C27H25NO6 — CID 134155526

IUPAC[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate
SMILESCCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO6/c1-2-3-14-28-26(31)24-20-6-4-5-7-23(20)34-25(24)18-10-8-17(9-11-18)16-33-27(32)19-12-13-21(29)22(30)15-19/h4-13,15,29-30H,2-3,14,16H2,1H3,(H,28,31)
InChIKeyMYCXCNCGEOJQIZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.40
Rot. Bonds8

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

[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate (PubChem CID 134155526) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate
PubChem CID134155526
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate
SMILESCCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO6/c1-2-3-14-28-26(31)24-20-6-4-5-7-23(20)34-25(24)18-10-8-17(9-11-18)16-33-27(32)19-12-13-21(29)22(30)15-19/h4-13,15,29-30H,2-3,14,16H2,1H3,(H,28,31)
InChIKeyMYCXCNCGEOJQIZ-UHFFFAOYSA-N
XLogP5.40
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3,4-dihydroxybenzoate?
The IUPAC name of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate (CID 134155526) is [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate.
What is the SMILES notation for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate?
The canonical SMILES for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate is CCCCNC(=O)c1c(-c2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)oc2ccccc12.
What is the InChIKey of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate?
The InChIKey is MYCXCNCGEOJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-2-3-14-28-26(31)24-20-6-4-5-7-23(20)34-25(24)18-10-8-17(9-11-18)16-33-27(32)19-12-13-21(29)22(30)15-19/h4-13,15,29-30H,2-3,14,16H2,1H3,(H,28,31).
What are the key properties of [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate?
[4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate has a molecular weight of 459.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 134155526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).