methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate

C19H13ClN2O2 — CID 58003631

IUPACmethyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H13ClN2O2/c1-24-19(23)14-4-8-17(9-5-14)22-11-15(10-21)18(12-22)13-2-6-16(20)7-3-13/h2-9,11-12H,1H3
InChIKeyBBRZMXUTOIBYQX-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.46
Rot. Bonds3

About methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate

methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate (PubChem CID 58003631) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
PubChem CID58003631
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Namemethyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H13ClN2O2/c1-24-19(23)14-4-8-17(9-5-14)22-11-15(10-21)18(12-22)13-2-6-16(20)7-3-13/h2-9,11-12H,1H3
InChIKeyBBRZMXUTOIBYQX-UHFFFAOYSA-N
XLogP4.46
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 58003650
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
4-(3-cyano-4-pyridin-4-ylpyrrol-1-yl)benzamide
CID 145494250
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
CID 88947733
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
N-(4-chlorophenyl)-1-(4-methoxycarbonylphenyl)methanimine oxide
CID 4548622

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate (CID 58003631) is methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate?
The InChIKey is BBRZMXUTOIBYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-24-19(23)14-4-8-17(9-5-14)22-11-15(10-21)18(12-22)13-2-6-16(20)7-3-13/h2-9,11-12H,1H3.
What are the key properties of methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate?
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate has a molecular weight of 336.78 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate is sourced from PubChem (CID 58003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).