(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one

C29H25ClN2O2 — CID 70169804

About (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 70169804) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 70169804
• Molecular Formula: C29H25ClN2O2
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.16
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)N1CCCC1
• InChI: InChI=1S/C29H25ClN2O2/c30-24-12-7-21(8-13-24)19-27(29(33)32-17-3-4-18-32)22-10-15-26(16-11-22)34-20-25-14-9-23-5-1-2-6-28(23)31-25/h1-2,5-16,19H,3-4,17-18,20H2/b27-19+
• InChIKey: KRFDHNQWMPZZTN-ZXVVBBHZSA-N
• XLogP: 6.63
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 70169804) is (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)N1CCCC1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The InChIKey is KRFDHNQWMPZZTN-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H25ClN2O2/c30-24-12-7-21(8-13-24)19-27(29(33)32-17-3-4-18-32)22-10-15-26(16-11-22)34-20-25-14-9-23-5-1-2-6-28(23)31-25/h1-2,5-16,19H,3-4,17-18,20H2/b27-19+.

What are the key properties of (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?

(E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 468.98 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-pyrrolidin-1-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70169804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).