1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C23H28N2O2 — CID 70360011

IUPAC1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1C
InChIInChI=1S/C23H28N2O2/c1-3-25-16-8-13-22(25)21(20-11-5-4-9-18(20)2)12-7-15-24-14-6-10-19(17-24)23(26)27/h4-5,8-13,16H,3,6-7,14-15,17H2,1-2H3,(H,26,27)
InChIKeyIBCISTSNFZGKTA-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.35
Rot. Bonds7

About 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 70360011) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID70360011
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1C
InChIInChI=1S/C23H28N2O2/c1-3-25-16-8-13-22(25)21(20-11-5-4-9-18(20)2)12-7-15-24-14-6-10-19(17-24)23(26)27/h4-5,8-13,16H,3,6-7,14-15,17H2,1-2H3,(H,26,27)
InChIKeyIBCISTSNFZGKTA-UHFFFAOYSA-N
XLogP4.35
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 70360011) is 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1C.
What is the InChIKey of 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is IBCISTSNFZGKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-25-16-8-13-22(25)21(20-11-5-4-9-18(20)2)12-7-15-24-14-6-10-19(17-24)23(26)27/h4-5,8-13,16H,3,6-7,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpyrrol-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70360011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).