7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C29H40N2O3 — CID 162791624

About 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162791624) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

• Compound Name: 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• PubChem CID: 162791624
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
• SMILES: CCCCCCCCC(C=Cc1cccc(CC=O)c1)CCC(C=CC(=O)O)Nc1ccc[nH]1
• InChI: InChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(23-25)20-22-32)16-17-27(18-19-29(33)34)31-28-13-9-21-30-28/h8-9,11-15,18-19,21-24,27,30-31H,2-7,10,16-17,20H2,1H3,(H,33,34)
• InChIKey: HFTSENFMDZTTQE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The IUPAC name of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162791624) is 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

What is the SMILES notation for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The canonical SMILES for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCCC(C=Cc1cccc(CC=O)c1)CCC(C=CC(=O)O)Nc1ccc[nH]1.

What is the InChIKey of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

The InChIKey is HFTSENFMDZTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-2-3-4-5-6-7-10-24(14-15-25-11-8-12-26(23-25)20-22-32)16-17-27(18-19-29(33)34)31-28-13-9-21-30-28/h8-9,11-15,18-19,21-24,27,30-31H,2-7,10,16-17,20H2,1H3,(H,33,34).

What are the key properties of 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?

7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 464.65 g/mol, XLogP of 7.04, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-(2-oxoethyl)phenyl]ethenyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162791624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).