3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid

C23H18N2O4 — CID 135700349

IUPAC3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid
SMILESCc1cc2nc(-c3ccc(/N=C/c4cc(C(=O)O)ccc4O)cc3)oc2cc1C
InChIInChI=1S/C23H18N2O4/c1-13-9-19-21(10-14(13)2)29-22(25-19)15-3-6-18(7-4-15)24-12-17-11-16(23(27)28)5-8-20(17)26/h3-12,26H,1-2H3,(H,27,28)/b24-12+
InChIKeyYBUJFJCBJIXNCO-WYMPLXKRSA-N
MW386.41 g/mol
LogP5.27
Rot. Bonds4

About 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid

3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid (PubChem CID 135700349) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid
PubChem CID135700349
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid
SMILESCc1cc2nc(-c3ccc(/N=C/c4cc(C(=O)O)ccc4O)cc3)oc2cc1C
InChIInChI=1S/C23H18N2O4/c1-13-9-19-21(10-14(13)2)29-22(25-19)15-3-6-18(7-4-15)24-12-17-11-16(23(27)28)5-8-20(17)26/h3-12,26H,1-2H3,(H,27,28)/b24-12+
InChIKeyYBUJFJCBJIXNCO-WYMPLXKRSA-N
XLogP5.27
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid (CID 135700349) is 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid is Cc1cc2nc(-c3ccc(/N=C/c4cc(C(=O)O)ccc4O)cc3)oc2cc1C.
What is the InChIKey of 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid?
The InChIKey is YBUJFJCBJIXNCO-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-13-9-19-21(10-14(13)2)29-22(25-19)15-3-6-18(7-4-15)24-12-17-11-16(23(27)28)5-8-20(17)26/h3-12,26H,1-2H3,(H,27,28)/b24-12+.
What are the key properties of 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid?
3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid has a molecular weight of 386.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 135700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).