ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate

C23H21FN2O5 — CID 59477991

IUPACethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3F)c2)cc1OCOC
InChIInChI=1S/C23H21FN2O5/c1-4-30-23(27)19-7-5-16(9-22(19)31-14-28-2)26-12-15(11-25)20(13-26)18-8-6-17(29-3)10-21(18)24/h5-10,12-13H,4,14H2,1-3H3
InChIKeyMXPZRSRDELOUMA-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.32
Rot. Bonds8

About ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 59477991) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID59477991
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Nameethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3F)c2)cc1OCOC
InChIInChI=1S/C23H21FN2O5/c1-4-30-23(27)19-7-5-16(9-22(19)31-14-28-2)26-12-15(11-25)20(13-26)18-8-6-17(29-3)10-21(18)24/h5-10,12-13H,4,14H2,1-3H3
InChIKeyMXPZRSRDELOUMA-UHFFFAOYSA-N
XLogP4.32
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59478105
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 59477795
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
CID 19701630
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
3-ethoxycarbonyl-2-(2-fluoro-4-methoxyphenyl)benzoic acid
CID 169449776
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate (CID 59477991) is ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3F)c2)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is MXPZRSRDELOUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-4-30-23(27)19-7-5-16(9-22(19)31-14-28-2)26-12-15(11-25)20(13-26)18-8-6-17(29-3)10-21(18)24/h5-10,12-13H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 424.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 59477991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).