(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one

C25H28N2O4 — CID 55330464

About (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 55330464) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
• PubChem CID: 55330464
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1OC(C)C
• InChI: InChI=1S/C25H28N2O4/c1-17(2)30-22-10-8-18(16-23(22)29-3)9-11-24(28)27-14-12-19(13-15-27)25-26-20-6-4-5-7-21(20)31-25/h4-11,16-17,19H,12-15H2,1-3H3/b11-9+
• InChIKey: FUZPLUFFSPIFJC-PKNBQFBNSA-N
• XLogP: 5.04
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 55330464) is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1OC(C)C.

What is the InChIKey of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?

The InChIKey is FUZPLUFFSPIFJC-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(2)30-22-10-8-18(16-23(22)29-3)9-11-24(28)27-14-12-19(13-15-27)25-26-20-6-4-5-7-21(20)31-25/h4-11,16-17,19H,12-15H2,1-3H3/b11-9+.

What are the key properties of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 420.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55330464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).