1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

C29H35NO5 — CID 78138967

About 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 78138967) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 78138967
• Molecular Formula: C29H35NO5
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25
• IUPAC Name: 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCCCC1
• InChI: InChI=1S/C29H35NO5/c1-29(2)15-14-23-25(32-3)13-10-22(28(23)35-29)24(31)11-8-21-9-12-26(33-4)27(20-21)34-19-18-30-16-6-5-7-17-30/h8-15,20H,5-7,16-19H2,1-4H3
• InChIKey: LCRKRBVRDXZTJD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 78138967) is 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCCCC1.

What is the InChIKey of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The InChIKey is LCRKRBVRDXZTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-29(2)15-14-23-25(32-3)13-10-22(28(23)35-29)24(31)11-8-21-9-12-26(33-4)27(20-21)34-19-18-30-16-6-5-7-17-30/h8-15,20H,5-7,16-19H2,1-4H3.

What are the key properties of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 477.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 78138967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).