1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid

C18H21NO2 — CID 4576847

IUPAC1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)cc(CCCCC)c1-c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-5-7-12-15-13-16(18(20)21)19(4-2)17(15)14-10-8-6-9-11-14/h4,6,8-11,13H,2-3,5,7,12H2,1H3,(H,20,21)
InChIKeyBXHILCSYXSNRAZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.69
Rot. Bonds7

About 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid

1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid (PubChem CID 4576847) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid
PubChem CID4576847
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid
SMILESC=Cn1c(C(=O)O)cc(CCCCC)c1-c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-5-7-12-15-13-16(18(20)21)19(4-2)17(15)14-10-8-6-9-11-14/h4,6,8-11,13H,2-3,5,7,12H2,1H3,(H,20,21)
InChIKeyBXHILCSYXSNRAZ-UHFFFAOYSA-N
XLogP4.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
CID 4576846
1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone
CID 3419824
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
CID 174679155
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
3-dodecyl-4-phenylbenzoic acid
CID 19933758
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
CID 23497978
4-ethenyl-2-octadecylbenzoic acid
CID 67535409

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid?
The IUPAC name of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid (CID 4576847) is 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid is C=Cn1c(C(=O)O)cc(CCCCC)c1-c1ccccc1.
What is the InChIKey of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid?
The InChIKey is BXHILCSYXSNRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-5-7-12-15-13-16(18(20)21)19(4-2)17(15)14-10-8-6-9-11-14/h4,6,8-11,13H,2-3,5,7,12H2,1H3,(H,20,21).
What are the key properties of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid?
1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid is sourced from PubChem (CID 4576847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).