3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one

C29H31ClN2O4 — CID 21055028

About 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one

3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one (PubChem CID 21055028) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one
• PubChem CID: 21055028
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one
• SMILES: CC(=O)C(C)(C)Oc1ccccc1CCCN(CCOc1ccc(Cl)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C29H31ClN2O4/c1-21(33)29(2,3)36-26-12-6-4-9-22(26)10-8-18-32(19-20-34-24-16-14-23(30)15-17-24)28-31-25-11-5-7-13-27(25)35-28/h4-7,9,11-17H,8,10,18-20H2,1-3H3
• InChIKey: QRYNLHDIWUBTIZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one?

The IUPAC name of 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one (CID 21055028) is 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one.

What is the SMILES notation for 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one?

The canonical SMILES for 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)Oc1ccccc1CCCN(CCOc1ccc(Cl)cc1)c1nc2ccccc2o1.

What is the InChIKey of 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one?

The InChIKey is QRYNLHDIWUBTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-21(33)29(2,3)36-26-12-6-4-9-22(26)10-8-18-32(19-20-34-24-16-14-23(30)15-17-24)28-31-25-11-5-7-13-27(25)35-28/h4-7,9,11-17H,8,10,18-20H2,1-3H3.

What are the key properties of 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one?

3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 507.03 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 21055028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).