(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H18ClNO2 — CID 7275062

IUPAC(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClNO2/c1-14-6-7-15(2)22(14)19-10-8-17(9-11-19)20(23)24-13-16-4-3-5-18(21)12-16/h3-12H,13H2,1-2H3
InChIKeyFWHCGWREFFKASJ-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.10
Rot. Bonds4

About (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275062) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275062
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClNO2/c1-14-6-7-15(2)22(14)19-10-8-17(9-11-19)20(23)24-13-16-4-3-5-18(21)12-16/h3-12H,13H2,1-2H3
InChIKeyFWHCGWREFFKASJ-UHFFFAOYSA-N
XLogP5.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

argon;(3-chlorophenyl)methyl benzoate
CID 174492322
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4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
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(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
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(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
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(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275099
(3-chlorophenyl)methyl 3,5-diacetamidobenzoate
CID 30097917
(3-chlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
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bis[(3-chlorophenyl)methyl] carbonate
CID 44719399

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275062) is (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is FWHCGWREFFKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-14-6-7-15(2)22(14)19-10-8-17(9-11-19)20(23)24-13-16-4-3-5-18(21)12-16/h3-12H,13H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 339.82 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).