(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H20ClNO6 — CID 7175370

IUPAC(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)o1
InChIInChI=1S/C21H20ClNO6/c1-12-9-16(13(2)23(12)17-10-14(22)5-7-18(17)26-3)20(24)28-11-15-6-8-19(29-15)21(25)27-4/h5-10H,11H2,1-4H3
InChIKeyFXRRNBUXEIGLKJ-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.49
Rot. Bonds6

About (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7175370) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7175370
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)o1
InChIInChI=1S/C21H20ClNO6/c1-12-9-16(13(2)23(12)17-10-14(22)5-7-18(17)26-3)20(24)28-11-15-6-8-19(29-15)21(25)27-4/h5-10H,11H2,1-4H3
InChIKeyFXRRNBUXEIGLKJ-UHFFFAOYSA-N
XLogP4.49
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
methyl 5-[(5-chloro-2-hydroxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2602831
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
methyl 5-[(2,3,4-trimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2522067
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2387786
(5-methoxycarbonylfuran-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732098
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
methyl 5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylate
CID 950139

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7175370) is (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1ccc(COC(=O)c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is FXRRNBUXEIGLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-12-9-16(13(2)23(12)17-10-14(22)5-7-18(17)26-3)20(24)28-11-15-6-8-19(29-15)21(25)27-4/h5-10H,11H2,1-4H3.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7175370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).