2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde

C30H30N2O4 — CID 137148419

IUPAC2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5c(C=O)cccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C30H30N2O4/c1-3-5-14-32(15-6-4-2)23-12-10-20(11-13-23)27-17-22-16-24(25(34)18-28(22)35-27)30-31-29-21(19-33)8-7-9-26(29)36-30/h7-13,16-19,34H,3-6,14-15H2,1-2H3
InChIKeyPXBPKRDGFNCAFI-UHFFFAOYSA-N
MW482.58 g/mol
LogP7.83
Rot. Bonds10

About 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde

2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde (PubChem CID 137148419) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde
PubChem CID137148419
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5c(C=O)cccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C30H30N2O4/c1-3-5-14-32(15-6-4-2)23-12-10-20(11-13-23)27-17-22-16-24(25(34)18-28(22)35-27)30-31-29-21(19-33)8-7-9-26(29)36-30/h7-13,16-19,34H,3-6,14-15H2,1-2H3
InChIKeyPXBPKRDGFNCAFI-UHFFFAOYSA-N
XLogP7.83
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde?
The IUPAC name of 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde (CID 137148419) is 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde?
The canonical SMILES for 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde is CCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5c(C=O)cccc5o4)c(O)cc3o2)cc1.
What is the InChIKey of 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde?
The InChIKey is PXBPKRDGFNCAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-3-5-14-32(15-6-4-2)23-12-10-20(11-13-23)27-17-22-16-24(25(34)18-28(22)35-27)30-31-29-21(19-33)8-7-9-26(29)36-30/h7-13,16-19,34H,3-6,14-15H2,1-2H3.
What are the key properties of 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde?
2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde has a molecular weight of 482.58 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 137148419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).