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

C32H36F2N2O6 — CID 158631534

IUPAC3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F.CC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/2C16H18FNO3/c2*1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h2*5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyHZGITNZUDUDVSS-UHFFFAOYSA-N
MW582.64 g/mol
LogP6.95
Rot. Bonds12

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 158631534) has the molecular formula C32H36F2N2O6 and a molecular weight of 582.64 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 CID158631534
Molecular FormulaC32H36F2N2O6
Molecular Weight582.64 g/mol
Exact Mass582.25
IUPAC Name3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F.CC1=NCC(C)=C1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/2C16H18FNO3/c2*1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h2*5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyHZGITNZUDUDVSS-UHFFFAOYSA-N
XLogP6.95
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 118886548
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 158631534) 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.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 HZGITNZUDUDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18FNO3/c2*1-10-9-18-11(2)13(10)4-3-7-21-15-8-12(16(19)20)5-6-14(15)17/h2*5-6,8H,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 582.64 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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 158631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).