4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid

C30H29ClN2O7 — CID 142787728

About 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid

4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid (PubChem CID 142787728) has the molecular formula C30H29ClN2O7 and a molecular weight of 565.02 g/mol. Its IUPAC name is 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
• PubChem CID: 142787728
• Molecular Formula: C30H29ClN2O7
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.17
• IUPAC Name: 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
• SMILES: CC(=O)Oc1cc(/C=C/C(=O)Nc2ccccc2COc2cccc(OC3CCN(C(=O)O)CC3)c2)ccc1Cl
• InChI: InChI=1S/C30H29ClN2O7/c1-20(34)39-28-17-21(9-11-26(28)31)10-12-29(35)32-27-8-3-2-5-22(27)19-38-24-6-4-7-25(18-24)40-23-13-15-33(16-14-23)30(36)37/h2-12,17-18,23H,13-16,19H2,1H3,(H,32,35)(H,36,37)/b12-10+
• InChIKey: KDDWLCXELUJHGW-ZRDIBKRKSA-N
• XLogP: 6.02
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid (CID 142787728) is 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid is CC(=O)Oc1cc(/C=C/C(=O)Nc2ccccc2COc2cccc(OC3CCN(C(=O)O)CC3)c2)ccc1Cl.

What is the InChIKey of 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?

The InChIKey is KDDWLCXELUJHGW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H29ClN2O7/c1-20(34)39-28-17-21(9-11-26(28)31)10-12-29(35)32-27-8-3-2-5-22(27)19-38-24-6-4-7-25(18-24)40-23-13-15-33(16-14-23)30(36)37/h2-12,17-18,23H,13-16,19H2,1H3,(H,32,35)(H,36,37)/b12-10+.

What are the key properties of 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid?

4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 565.02 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 142787728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).