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

C29H25ClN2O3 — CID 54591732

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

(E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 54591732) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 54591732
• Molecular Formula: C29H25ClN2O3
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.16
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)N1CC[C@@H](O)C1
• InChI: InChI=1S/C29H25ClN2O3/c30-23-10-5-20(6-11-23)17-27(29(34)32-16-15-25(33)18-32)21-8-13-26(14-9-21)35-19-24-12-7-22-3-1-2-4-28(22)31-24/h1-14,17,25,33H,15-16,18-19H2/b27-17+/t25-/m1/s1
• InChIKey: PICQKFQQUKZXDZ-JOWQQVNMSA-N
• XLogP: 5.60
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 54591732) is (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)N1CC[C@@H](O)C1.

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

The InChIKey is PICQKFQQUKZXDZ-JOWQQVNMSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c30-23-10-5-20(6-11-23)17-27(29(34)32-16-15-25(33)18-32)21-8-13-26(14-9-21)35-19-24-12-7-22-3-1-2-4-28(22)31-24/h1-14,17,25,33H,15-16,18-19H2/b27-17+/t25-/m1/s1.

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

(E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 484.98 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54591732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).