3-chloro-1-tetradecoxypyrrole-2-carboxylic acid

C19H32ClNO3 — CID 172737175

IUPAC3-chloro-1-tetradecoxypyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCOn1ccc(Cl)c1C(=O)O
InChIInChI=1S/C19H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-21-15-14-17(20)18(21)19(22)23/h14-15H,2-13,16H2,1H3,(H,22,23)
InChIKeyIPFOVIDGKDCHNG-UHFFFAOYSA-N
MW357.92 g/mol
LogP5.97
Rot. Bonds15

About 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid

3-chloro-1-tetradecoxypyrrole-2-carboxylic acid (PubChem CID 172737175) has the molecular formula C19H32ClNO3 and a molecular weight of 357.92 g/mol. Its IUPAC name is 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-tetradecoxypyrrole-2-carboxylic acid
PubChem CID172737175
Molecular FormulaC19H32ClNO3
Molecular Weight357.92 g/mol
Exact Mass357.21
IUPAC Name3-chloro-1-tetradecoxypyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCOn1ccc(Cl)c1C(=O)O
InChIInChI=1S/C19H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-21-15-14-17(20)18(21)19(22)23/h14-15H,2-13,16H2,1H3,(H,22,23)
InChIKeyIPFOVIDGKDCHNG-UHFFFAOYSA-N
XLogP5.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.92
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid?
The IUPAC name of 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid (CID 172737175) is 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid?
The canonical SMILES for 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid is CCCCCCCCCCCCCCOn1ccc(Cl)c1C(=O)O.
What is the InChIKey of 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid?
The InChIKey is IPFOVIDGKDCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-21-15-14-17(20)18(21)19(22)23/h14-15H,2-13,16H2,1H3,(H,22,23).
What are the key properties of 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid?
3-chloro-1-tetradecoxypyrrole-2-carboxylic acid has a molecular weight of 357.92 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-tetradecoxypyrrole-2-carboxylic acid is sourced from PubChem (CID 172737175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).