2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid

C34H43NO11 — CID 156719035

About 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid (PubChem CID 156719035) has the molecular formula C34H43NO11 and a molecular weight of 641.71 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
• PubChem CID: 156719035
• Molecular Formula: C34H43NO11
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O.COc1ccc(CCCc2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C19H22O5.C15H21NO6/c1-22-17-10-9-15(12-18(17)23-2)6-3-5-14-7-4-8-16(11-14)24-13-19(20)21;1-4-11(17)22-9-15(2,3)12(18)13(19)16-8-6-5-7-10(16)14(20)21/h4,7-12H,3,5-6,13H2,1-2H3,(H,20,21);4,10H,1,5-9H2,2-3H3,(H,20,21)
• InChIKey: HZGQRVCTWROKBH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid?

The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid (CID 156719035) is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid?

The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O.COc1ccc(CCCc2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid?

The InChIKey is HZGQRVCTWROKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5.C15H21NO6/c1-22-17-10-9-15(12-18(17)23-2)6-3-5-14-7-4-8-16(11-14)24-13-19(20)21;1-4-11(17)22-9-15(2,3)12(18)13(19)16-8-6-5-7-10(16)14(20)21/h4,7-12H,3,5-6,13H2,1-2H3,(H,20,21);4,10H,1,5-9H2,2-3H3,(H,20,21).

What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid?

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid has a molecular weight of 641.71 g/mol, XLogP of 4.12, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 156719035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).