1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate

C18H20NO2- — CID 4576846

IUPAC1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
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)/p-1
InChIKeyBXHILCSYXSNRAZ-UHFFFAOYSA-M
MW282.36 g/mol
LogP3.35
Rot. Bonds7

About 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate

1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate (PubChem CID 4576846) has the molecular formula C18H20NO2- and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
PubChem CID4576846
Molecular FormulaC18H20NO2-
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
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)/p-1
InChIKeyBXHILCSYXSNRAZ-UHFFFAOYSA-M
XLogP3.35
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-carboxylic acid
CID 4576847
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
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane
CID 101146397
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate?
The IUPAC name of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate (CID 4576846) is 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate.
What is the SMILES notation for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate?
The canonical SMILES for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate is C=Cn1c(C(=O)[O-])cc(CCCCC)c1-c1ccccc1.
What is the InChIKey of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate?
The InChIKey is BXHILCSYXSNRAZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate?
1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 4576846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).