3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid

C20H15ClN2O3 — CID 70334800

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(OCc3ccccc3Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H15ClN2O3/c1-23-11-15(10-22)18(19(23)20(24)25)13-6-8-16(9-7-13)26-12-14-4-2-3-5-17(14)21/h2-9,11H,12H2,1H3,(H,24,25)
InChIKeyPFLSPMSLGUFUGD-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.49
Rot. Bonds5

About 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid

3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid (PubChem CID 70334800) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
PubChem CID70334800
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(C#N)c(-c2ccc(OCc3ccccc3Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H15ClN2O3/c1-23-11-15(10-22)18(19(23)20(24)25)13-6-8-16(9-7-13)26-12-14-4-2-3-5-17(14)21/h2-9,11H,12H2,1H3,(H,24,25)
InChIKeyPFLSPMSLGUFUGD-UHFFFAOYSA-N
XLogP4.49
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid (CID 70334800) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid is Cn1cc(C#N)c(-c2ccc(OCc3ccccc3Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PFLSPMSLGUFUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-23-11-15(10-22)18(19(23)20(24)25)13-6-8-16(9-7-13)26-12-14-4-2-3-5-17(14)21/h2-9,11H,12H2,1H3,(H,24,25).
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid has a molecular weight of 366.80 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70334800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).