naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C25H26N2O3 — CID 7652036

About naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7652036) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• PubChem CID: 7652036
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• SMILES: COC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCc2cccc3ccccc23)c1C
• InChI: InChI=1S/C25H26N2O3/c1-17-12-22(19(3)27(17)18(2)15-29-4)13-23(14-26)25(28)30-16-21-10-7-9-20-8-5-6-11-24(20)21/h5-13,18H,15-16H2,1-4H3/b23-13+/t18-/m0/s1
• InChIKey: MHTDPYAOELFOBD-XNQWGTPPSA-N
• XLogP: 5.12
• TPSA: 64.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The IUPAC name of naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7652036) is naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The canonical SMILES for naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCc2cccc3ccccc23)c1C.

What is the InChIKey of naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The InChIKey is MHTDPYAOELFOBD-XNQWGTPPSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-12-22(19(3)27(17)18(2)15-29-4)13-23(14-26)25(28)30-16-21-10-7-9-20-8-5-6-11-24(20)21/h5-13,18H,15-16H2,1-4H3/b23-13+/t18-/m0/s1.

What are the key properties of naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7652036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).