(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C22H22FNO3 — CID 7175485

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1F
InChIInChI=1S/C22H22FNO3/c1-14-5-8-18(9-6-14)24-15(2)11-19(16(24)3)22(25)27-13-17-7-10-21(26-4)20(23)12-17/h5-12H,13H2,1-4H3
InChIKeyGIGDVXJAARQTHU-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.91
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175485) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175485
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1F
InChIInChI=1S/C22H22FNO3/c1-14-5-8-18(9-6-14)24-15(2)11-19(16(24)3)22(25)27-13-17-7-10-21(26-4)20(23)12-17/h5-12H,13H2,1-4H3
InChIKeyGIGDVXJAARQTHU-UHFFFAOYSA-N
XLogP4.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.91
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-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175379
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
(3-fluoro-4-methoxyphenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8553467
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 115279805
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175485) is (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is COc1ccc(COC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is GIGDVXJAARQTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-5-8-18(9-6-14)24-15(2)11-19(16(24)3)22(25)27-13-17-7-10-21(26-4)20(23)12-17/h5-12H,13H2,1-4H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).