[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid

C25H20N2O4 — CID 90239919

IUPAC[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid
SMILESO=Cc1ccc2oc(CC/C=C/c3ccc(-c4ccccc4)c(NC(=O)O)c3)nc2c1
InChIInChI=1S/C25H20N2O4/c28-16-18-11-13-23-22(15-18)26-24(31-23)9-5-4-6-17-10-12-20(19-7-2-1-3-8-19)21(14-17)27-25(29)30/h1-4,6-8,10-16,27H,5,9H2,(H,29,30)/b6-4+
InChIKeyINENBSBRKQPLTL-GQCTYLIASA-N
MW412.45 g/mol
LogP6.04
Rot. Bonds7

About [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid

[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid (PubChem CID 90239919) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid
PubChem CID90239919
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid
SMILESO=Cc1ccc2oc(CC/C=C/c3ccc(-c4ccccc4)c(NC(=O)O)c3)nc2c1
InChIInChI=1S/C25H20N2O4/c28-16-18-11-13-23-22(15-18)26-24(31-23)9-5-4-6-17-10-12-20(19-7-2-1-3-8-19)21(14-17)27-25(29)30/h1-4,6-8,10-16,27H,5,9H2,(H,29,30)/b6-4+
InChIKeyINENBSBRKQPLTL-GQCTYLIASA-N
XLogP6.04
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid (CID 90239919) is [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid is O=Cc1ccc2oc(CC/C=C/c3ccc(-c4ccccc4)c(NC(=O)O)c3)nc2c1.
What is the InChIKey of [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid?
The InChIKey is INENBSBRKQPLTL-GQCTYLIASA-N. The full InChI is InChI=1S/C25H20N2O4/c28-16-18-11-13-23-22(15-18)26-24(31-23)9-5-4-6-17-10-12-20(19-7-2-1-3-8-19)21(14-17)27-25(29)30/h1-4,6-8,10-16,27H,5,9H2,(H,29,30)/b6-4+.
What are the key properties of [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid?
[5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid has a molecular weight of 412.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(5-formyl-1,3-benzoxazol-2-yl)but-1-enyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90239919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).