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'}

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Related Compounds

3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 158631534
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
CID 139507741
3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
CID 139517174
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
CID 167448397
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591
[3-[2-(dimethylamino)ethoxy]-4-fluorobenzoyl]carbamic acid
CID 140993203
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605

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).