but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline

C31H34N2O6 — CID 70531926

About but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline

but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline (PubChem CID 70531926) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline.

Molecular Properties

• Compound Name: but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline
• PubChem CID: 70531926
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline
• SMILES: COc1ccccc1OC1=CCN(CCCN(c2ccccc2)c2ccccc2)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C27H30N2O2.C4H4O4/c1-30-26-15-8-9-16-27(26)31-25-17-21-28(22-18-25)19-10-20-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;5-3(6)1-2-4(7)8/h2-9,11-17H,10,18-22H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: LWKZJBLOZAVEJR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
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 but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?

The IUPAC name of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline (CID 70531926) is but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline.

What is the SMILES notation for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?

The canonical SMILES for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline is COc1ccccc1OC1=CCN(CCCN(c2ccccc2)c2ccccc2)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?

The InChIKey is LWKZJBLOZAVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C4H4O4/c1-30-26-15-8-9-16-27(26)31-25-17-21-28(22-18-25)19-10-20-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;5-3(6)1-2-4(7)8/h2-9,11-17H,10,18-22H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline?

but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline has a molecular weight of 530.62 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;N-[3-[4-(2-methoxyphenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-phenylaniline is sourced from PubChem (CID 70531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).