5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde

C23H24O5 — CID 53301520

IUPAC5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccccc3)oc3c2C(OCCCCO)CCC3)o1
InChIInChI=1S/C23H24O5/c24-13-4-5-14-26-18-9-6-10-19-21(18)22(20-12-11-17(15-25)27-20)23(28-19)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,24H,4-6,9-10,13-14H2
InChIKeyLFBVATGGCVUOEJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.19
Rot. Bonds8

About 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde

5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde (PubChem CID 53301520) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde
PubChem CID53301520
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccccc3)oc3c2C(OCCCCO)CCC3)o1
InChIInChI=1S/C23H24O5/c24-13-4-5-14-26-18-9-6-10-19-21(18)22(20-12-11-17(15-25)27-20)23(28-19)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,24H,4-6,9-10,13-14H2
InChIKeyLFBVATGGCVUOEJ-UHFFFAOYSA-N
XLogP5.19
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde (CID 53301520) is 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2c(-c3ccccc3)oc3c2C(OCCCCO)CCC3)o1.
What is the InChIKey of 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde?
The InChIKey is LFBVATGGCVUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c24-13-4-5-14-26-18-9-6-10-19-21(18)22(20-12-11-17(15-25)27-20)23(28-19)16-7-2-1-3-8-16/h1-3,7-8,11-12,15,18,24H,4-6,9-10,13-14H2.
What are the key properties of 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde?
5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde has a molecular weight of 380.44 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxybutoxy)-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl]furan-2-carbaldehyde is sourced from PubChem (CID 53301520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).