4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid

C26H20N2O4 — CID 59477754

IUPAC4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C26H20N2O4/c1-31-24-8-4-2-6-19(24)17-32-25-9-5-3-7-22(25)23-16-28(15-20(23)14-27)21-12-10-18(11-13-21)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30)
InChIKeyJQSSMIBJGOLTET-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.30
Rot. Bonds7

About 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid

4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 59477754) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
PubChem CID59477754
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C26H20N2O4/c1-31-24-8-4-2-6-19(24)17-32-25-9-5-3-7-22(25)23-16-28(15-20(23)14-27)21-12-10-18(11-13-21)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30)
InChIKeyJQSSMIBJGOLTET-UHFFFAOYSA-N
XLogP5.30
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
CID 145494168
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
4-[2-[2-(2-ethylphenyl)phenoxy]ethyl]benzoic acid
CID 67576442
2-(2-cyanophenoxy)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 26181302
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
2-[(2-methoxyphenyl)methyl]isoindole-5-carboxylic acid
CID 82163637
(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033471

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid (CID 59477754) is 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid is COc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JQSSMIBJGOLTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-31-24-8-4-2-6-19(24)17-32-25-9-5-3-7-22(25)23-16-28(15-20(23)14-27)21-12-10-18(11-13-21)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30).
What are the key properties of 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).