4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol

C20H16N2O2 — CID 155561772

IUPAC4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C20H16N2O2/c23-17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)24-20/h1-12,21,23H,13H2
InChIKeyQZZHZLPSCPBQLM-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.81
Rot. Bonds4

About 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol

4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol (PubChem CID 155561772) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol
PubChem CID155561772
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C20H16N2O2/c23-17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)24-20/h1-12,21,23H,13H2
InChIKeyQZZHZLPSCPBQLM-UHFFFAOYSA-N
XLogP4.81
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol?
The IUPAC name of 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol (CID 155561772) is 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol.
What is the SMILES notation for 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol?
The canonical SMILES for 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol is Oc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol?
The InChIKey is QZZHZLPSCPBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c23-17-11-5-14(6-12-17)13-21-16-9-7-15(8-10-16)20-22-18-3-1-2-4-19(18)24-20/h1-12,21,23H,13H2.
What are the key properties of 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol?
4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol has a molecular weight of 316.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzoxazol-2-yl)anilino]methyl]phenol is sourced from PubChem (CID 155561772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).