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

C21H18N2O4 — CID 59478054

IUPAC4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCCO
InChIInChI=1S/C21H18N2O4/c22-12-16-13-23(17-8-6-15(7-9-17)21(25)26)14-19(16)18-4-1-2-5-20(18)27-11-3-10-24/h1-2,4-9,13-14,24H,3,10-11H2,(H,25,26)
InChIKeyXDDYHRJHZVXSKS-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.48
Rot. Bonds7

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

4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 59478054) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
PubChem CID59478054
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCCO
InChIInChI=1S/C21H18N2O4/c22-12-16-13-23(17-8-6-15(7-9-17)21(25)26)14-19(16)18-4-1-2-5-20(18)27-11-3-10-24/h1-2,4-9,13-14,24H,3,10-11H2,(H,25,26)
InChIKeyXDDYHRJHZVXSKS-UHFFFAOYSA-N
XLogP3.48
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
4-[2-[2-(2-ethylphenyl)phenoxy]ethyl]benzoic acid
CID 67576442
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid (CID 59478054) is 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCCO.
What is the InChIKey of 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is XDDYHRJHZVXSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c22-12-16-13-23(17-8-6-15(7-9-17)21(25)26)14-19(16)18-4-1-2-5-20(18)27-11-3-10-24/h1-2,4-9,13-14,24H,3,10-11H2,(H,25,26).
What are the key properties of 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59478054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).