ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid

C28H28FNO3 — CID 142835437

IUPACethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC.Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C26H22FNO3.C2H6/c1-17-6-13-25(31-16-19-8-10-21(27)11-9-19)23(14-17)24-12-7-18(2)28(24)22-5-3-4-20(15-22)26(29)30;1-2/h3-15H,16H2,1-2H3,(H,29,30);1-2H3
InChIKeyALFWHRTWFIEGAW-UHFFFAOYSA-N
MW445.53 g/mol
LogP7.20
Rot. Bonds6

About ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid

ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 142835437) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Nameethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID142835437
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Nameethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCC.Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C26H22FNO3.C2H6/c1-17-6-13-25(31-16-19-8-10-21(27)11-9-19)23(14-17)24-12-7-18(2)28(24)22-5-3-4-20(15-22)26(29)30;1-2/h3-15H,16H2,1-2H3,(H,29,30);1-2H3
InChIKeyALFWHRTWFIEGAW-UHFFFAOYSA-N
XLogP7.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10255541
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854304
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
3-amino-5-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid;ethane
CID 142834988
N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
CID 58854355
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723
5-[2-[2-[(4-fluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]-2-methylbenzamide
CID 142834990
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
CID 23583060
5-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylic acid
CID 58854342

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 142835437) is ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid is CC.Cc1ccc(OCc2ccc(F)cc2)c(-c2ccc(C)n2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is ALFWHRTWFIEGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3.C2H6/c1-17-6-13-25(31-16-19-8-10-21(27)11-9-19)23(14-17)24-12-7-18(2)28(24)22-5-3-4-20(15-22)26(29)30;1-2/h3-15H,16H2,1-2H3,(H,29,30);1-2H3.
What are the key properties of ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid?
ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 445.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 142835437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).