1-pentoxy-4-phenylpyrrole-2-carboxylic acid

C16H19NO3 — CID 142411494

IUPAC1-pentoxy-4-phenylpyrrole-2-carboxylic acid
SMILESCCCCCOn1cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-3-7-10-20-17-12-14(11-15(17)16(18)19)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,18,19)
InChIKeyDFQRVZQAXSPKCC-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.47
Rot. Bonds7

About 1-pentoxy-4-phenylpyrrole-2-carboxylic acid

1-pentoxy-4-phenylpyrrole-2-carboxylic acid (PubChem CID 142411494) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-pentoxy-4-phenylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-pentoxy-4-phenylpyrrole-2-carboxylic acid
PubChem CID142411494
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-pentoxy-4-phenylpyrrole-2-carboxylic acid
SMILESCCCCCOn1cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-2-3-7-10-20-17-12-14(11-15(17)16(18)19)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,18,19)
InChIKeyDFQRVZQAXSPKCC-UHFFFAOYSA-N
XLogP3.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
1,1'-biphenyl;butyl benzoate
CID 67401065
3-chloro-1-tetradecoxypyrrole-2-carboxylic acid
CID 172737175
1,1'-biphenyl;hexadecane
CID 173308514
benzoic acid;1-pentoxypentane
CID 70815519
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
1-pentoxy-4-phenylbenzene
CID 7021155
1,1'-biphenyl;heptadecan-9-one
CID 19613965
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-4-phenylpyrrole-2-carboxylic acid?
The IUPAC name of 1-pentoxy-4-phenylpyrrole-2-carboxylic acid (CID 142411494) is 1-pentoxy-4-phenylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-pentoxy-4-phenylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-pentoxy-4-phenylpyrrole-2-carboxylic acid is CCCCCOn1cc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 1-pentoxy-4-phenylpyrrole-2-carboxylic acid?
The InChIKey is DFQRVZQAXSPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-7-10-20-17-12-14(11-15(17)16(18)19)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,18,19).
What are the key properties of 1-pentoxy-4-phenylpyrrole-2-carboxylic acid?
1-pentoxy-4-phenylpyrrole-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-phenylpyrrole-2-carboxylic acid is sourced from PubChem (CID 142411494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).