1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol

C20H23NO4 — CID 154645754

IUPAC1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1
InChIInChI=1S/C20H23NO4/c1-4-20(2,22)12-11-14-9-10-17(18(13-14)23-3)25-19-21-15-7-5-6-8-16(15)24-19/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyKBKFQVHRWFYYMM-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol

1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol (PubChem CID 154645754) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol
PubChem CID154645754
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol
SMILESCCC(C)(O)CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1
InChIInChI=1S/C20H23NO4/c1-4-20(2,22)12-11-14-9-10-17(18(13-14)23-3)25-19-21-15-7-5-6-8-16(15)24-19/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyKBKFQVHRWFYYMM-UHFFFAOYSA-N
XLogP4.72
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol (CID 154645754) is 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol is CCC(C)(O)CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol?
The InChIKey is KBKFQVHRWFYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-20(2,22)12-11-14-9-10-17(18(13-14)23-3)25-19-21-15-7-5-6-8-16(15)24-19/h5-10,13,22H,4,11-12H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol?
1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol has a molecular weight of 341.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-methylpentan-3-ol is sourced from PubChem (CID 154645754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).