3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid

C16H18FNO3 — CID 118886548

IUPAC3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H18FNO3/c1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyKQTJORIACWMDHZ-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.47
Rot. Bonds6

About 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid

3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid (PubChem CID 118886548) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
PubChem CID118886548
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H18FNO3/c1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyKQTJORIACWMDHZ-UHFFFAOYSA-N
XLogP3.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid (CID 118886548) is 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid is CC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid?
The InChIKey is KQTJORIACWMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid?
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid has a molecular weight of 291.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 118886548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).