4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol

C18H18ClNO3 — CID 141186814

IUPAC4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C1=NOC(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClNO3/c1-11(7-12-5-6-16(21)17(22)8-12)15-10-18(23-20-15)13-3-2-4-14(19)9-13/h2-6,8-9,11,18,21-22H,7,10H2,1H3
InChIKeyCGUXCWZGLWPJDZ-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.45
Rot. Bonds4

About 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol

4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol (PubChem CID 141186814) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol
PubChem CID141186814
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C1=NOC(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H18ClNO3/c1-11(7-12-5-6-16(21)17(22)8-12)15-10-18(23-20-15)13-3-2-4-14(19)9-13/h2-6,8-9,11,18,21-22H,7,10H2,1H3
InChIKeyCGUXCWZGLWPJDZ-UHFFFAOYSA-N
XLogP4.45
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol (CID 141186814) is 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol is CC(Cc1ccc(O)c(O)c1)C1=NOC(c2cccc(Cl)c2)C1.
What is the InChIKey of 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol?
The InChIKey is CGUXCWZGLWPJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-11(7-12-5-6-16(21)17(22)8-12)15-10-18(23-20-15)13-3-2-4-14(19)9-13/h2-6,8-9,11,18,21-22H,7,10H2,1H3.
What are the key properties of 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol?
4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol has a molecular weight of 331.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]propyl]benzene-1,2-diol is sourced from PubChem (CID 141186814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).