2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole

C20H25N — CID 167185306

IUPAC2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole
SMILESC=C/C(=C\Cc1ccc[nH]1)c1ccc(CCCCC)cc1
InChIInChI=1S/C20H25N/c1-3-5-6-8-17-10-12-19(13-11-17)18(4-2)14-15-20-9-7-16-21-20/h4,7,9-14,16,21H,2-3,5-6,8,15H2,1H3/b18-14+
InChIKeyPQWUGXCDPCPIFQ-NBVRZTHBSA-N
MW279.43 g/mol
LogP5.56
Rot. Bonds8

About 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole

2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole (PubChem CID 167185306) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole
PubChem CID167185306
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole
SMILESC=C/C(=C\Cc1ccc[nH]1)c1ccc(CCCCC)cc1
InChIInChI=1S/C20H25N/c1-3-5-6-8-17-10-12-19(13-11-17)18(4-2)14-15-20-9-7-16-21-20/h4,7,9-14,16,21H,2-3,5-6,8,15H2,1H3/b18-14+
InChIKeyPQWUGXCDPCPIFQ-NBVRZTHBSA-N
XLogP5.56
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-pentyl-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327186
2-henicosyl-1H-pyrrole
CID 173176320
2-hexacosyl-1H-pyrrole
CID 173177329
1-pentyl-4-prop-2-enylbenzene
CID 24721930
N'-(4-butylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 8968206
4-pentylbenzoyl bromide
CID 87349955
1-hexyl-4-prop-2-enylbenzene
CID 91099375
2-pentyl-1H-azonine
CID 174935963
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
CID 57470906
CID 57470906
ethenylsilane;heptylbenzene
CID 174982410
1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
CID 142266398

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole?
The IUPAC name of 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole (CID 167185306) is 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole.
What is the SMILES notation for 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole?
The canonical SMILES for 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole is C=C/C(=C\Cc1ccc[nH]1)c1ccc(CCCCC)cc1.
What is the InChIKey of 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole?
The InChIKey is PQWUGXCDPCPIFQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H25N/c1-3-5-6-8-17-10-12-19(13-11-17)18(4-2)14-15-20-9-7-16-21-20/h4,7,9-14,16,21H,2-3,5-6,8,15H2,1H3/b18-14+.
What are the key properties of 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole?
2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole has a molecular weight of 279.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-(4-pentylphenyl)penta-2,4-dienyl]-1H-pyrrole is sourced from PubChem (CID 167185306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).