ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate

C22H20ClF2NO3 — CID 58832815

IUPACethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C22H20ClF2NO3/c1-3-28-22(27)17-8-14(2)26(12-17)11-16-9-18(23)5-7-21(16)29-13-15-4-6-19(24)10-20(15)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyKBFIHWBVPKOZDM-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.53
Rot. Bonds7

About ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate

ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate (PubChem CID 58832815) has the molecular formula C22H20ClF2NO3 and a molecular weight of 419.86 g/mol. Its IUPAC name is ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
PubChem CID58832815
Molecular FormulaC22H20ClF2NO3
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Nameethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C22H20ClF2NO3/c1-3-28-22(27)17-8-14(2)26(12-17)11-16-9-18(23)5-7-21(16)29-13-15-4-6-19(24)10-20(15)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyKBFIHWBVPKOZDM-UHFFFAOYSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
CID 68910067
methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
CID 129068844
1-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 62196739
ethyl 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylate
CID 58887622
7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 89437052
1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(ethoxymethyl)-5-methylpyrazole
CID 143038980
ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 86611844
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458
sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(methoxymethyl)indole-4-carboxylate
CID 89444768
ethyl 1-[1-[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylate
CID 58832831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate (CID 58832815) is ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate?
The InChIKey is KBFIHWBVPKOZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO3/c1-3-28-22(27)17-8-14(2)26(12-17)11-16-9-18(23)5-7-21(16)29-13-15-4-6-19(24)10-20(15)25/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate?
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate has a molecular weight of 419.86 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate is sourced from PubChem (CID 58832815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).