5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H20BrF2NO5 — CID 32629663

IUPAC5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C19H20BrF2NO5/c1-5-27-18(25)15-10(3)23-9(2)14(17(24)26-4)16(15)12-8-11(20)6-7-13(12)28-19(21)22/h6-8,16,19,23H,5H2,1-4H3/t16-/m1/s1
InChIKeySWXIHMMGENMSBW-MRXNPFEDSA-N
MW460.27 g/mol
LogP4.02
Rot. Bonds6

About 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 32629663) has the molecular formula C19H20BrF2NO5 and a molecular weight of 460.27 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID32629663
Molecular FormulaC19H20BrF2NO5
Molecular Weight460.27 g/mol
Exact Mass459.05
IUPAC Name5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C19H20BrF2NO5/c1-5-27-18(25)15-10(3)23-9(2)14(17(24)26-4)16(15)12-8-11(20)6-7-13(12)28-19(21)22/h6-8,16,19,23H,5H2,1-4H3/t16-/m1/s1
InChIKeySWXIHMMGENMSBW-MRXNPFEDSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672344
dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1102785
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4606743
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 32629663) is 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SWXIHMMGENMSBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20BrF2NO5/c1-5-27-18(25)15-10(3)23-9(2)14(17(24)26-4)16(15)12-8-11(20)6-7-13(12)28-19(21)22/h6-8,16,19,23H,5H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.27 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 32629663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).