(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H19ClFNO3 — CID 7175379

IUPAC(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H19ClFNO3/c1-13-10-18(21(25)27-12-15-4-7-17(23)8-5-15)14(2)24(13)19-11-16(22)6-9-20(19)26-3/h4-11H,12H2,1-3H3
InChIKeyMCNYLYTWPXEJCK-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.25
Rot. Bonds5

About (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7175379) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7175379
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H19ClFNO3/c1-13-10-18(21(25)27-12-15-4-7-17(23)8-5-15)14(2)24(13)19-11-16(22)6-9-20(19)26-3/h4-11H,12H2,1-3H3
InChIKeyMCNYLYTWPXEJCK-UHFFFAOYSA-N
XLogP5.25
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175370
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175485
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2387786
(4-fluorophenyl)methyl N-(5-chloro-2-methoxyphenyl)carbamate
CID 4643203
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 51565770

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7175379) is (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCc2ccc(F)cc2)c1C.
What is the InChIKey of (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MCNYLYTWPXEJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-13-10-18(21(25)27-12-15-4-7-17(23)8-5-15)14(2)24(13)19-11-16(22)6-9-20(19)26-3/h4-11H,12H2,1-3H3.
What are the key properties of (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7175379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).