5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde

C20H16N2O3 — CID 169334400

IUPAC5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde
SMILESCN(C)c1ccc(-c2nc3cc(-c4ccc(C=O)o4)ccc3o2)cc1
InChIInChI=1S/C20H16N2O3/c1-22(2)15-6-3-13(4-7-15)20-21-17-11-14(5-9-19(17)25-20)18-10-8-16(12-23)24-18/h3-12H,1-2H3
InChIKeyKZKGTNXAPJVLDB-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.63
Rot. Bonds4

About 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde

5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde (PubChem CID 169334400) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde
PubChem CID169334400
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde
SMILESCN(C)c1ccc(-c2nc3cc(-c4ccc(C=O)o4)ccc3o2)cc1
InChIInChI=1S/C20H16N2O3/c1-22(2)15-6-3-13(4-7-15)20-21-17-11-14(5-9-19(17)25-20)18-10-8-16(12-23)24-18/h3-12H,1-2H3
InChIKeyKZKGTNXAPJVLDB-UHFFFAOYSA-N
XLogP4.63
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
5-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]furan-2-carbaldehyde
CID 169334915
5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 23733323
5-acridin-2-ylfuran-2-carbaldehyde
CID 169333174
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244
5-(1,2-dimethylbenzimidazol-5-yl)furan-2-carbaldehyde
CID 169334354
5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]furan-2-carbaldehyde
CID 169333831
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
CID 1101457
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
CID 143730266

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde (CID 169334400) is 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde is CN(C)c1ccc(-c2nc3cc(-c4ccc(C=O)o4)ccc3o2)cc1.
What is the InChIKey of 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde?
The InChIKey is KZKGTNXAPJVLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-22(2)15-6-3-13(4-7-15)20-21-17-11-14(5-9-19(17)25-20)18-10-8-16(12-23)24-18/h3-12H,1-2H3.
What are the key properties of 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde?
5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde has a molecular weight of 332.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carbaldehyde is sourced from PubChem (CID 169334400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).