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

C26H20N2O4 — CID 59477568

IUPAC4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1cccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)c1
InChIInChI=1S/C26H20N2O4/c1-31-23-6-2-4-18(12-23)17-32-24-7-3-5-20(13-24)25-16-28(15-21(25)14-27)22-10-8-19(9-11-22)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30)
InChIKeyKDLHRCFHPYMVMY-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.30
Rot. Bonds7

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

4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 59477568) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
PubChem CID59477568
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
SMILESCOc1cccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)c1
InChIInChI=1S/C26H20N2O4/c1-31-23-6-2-4-18(12-23)17-32-24-7-3-5-20(13-24)25-16-28(15-21(25)14-27)22-10-8-19(9-11-22)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30)
InChIKeyKDLHRCFHPYMVMY-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-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
CID 145494168
[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
CID 145494132
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
CID 145494199
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
CID 162647609
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
5-[(3-methoxyphenyl)methoxy]pyridine-3-carboxylic acid
CID 63852197
3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
CID 102823525
4-[[3-cyano-4-(furan-3-yl)-6-(3-methoxyphenyl)-2-pyridinyl]oxymethyl]benzoic acid
CID 57490641
4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
CID 88947733

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid (CID 59477568) is 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid is COc1cccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)c1.
What is the InChIKey of 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is KDLHRCFHPYMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-31-23-6-2-4-18(12-23)17-32-24-7-3-5-20(13-24)25-16-28(15-21(25)14-27)22-10-8-19(9-11-22)26(29)30/h2-13,15-16H,17H2,1H3,(H,29,30).
What are the key properties of 4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-[3-[(3-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-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).