dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H18F2N2O7 — CID 3457003

IUPACdimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O7/c1-8-13(16(23)27-3)15(14(9(2)21-8)17(24)28-4)11-7-10(22(25)26)5-6-12(11)29-18(19)20/h5-7,15,18,21H,1-4H3
InChIKeyCKXVFIPITDNXJD-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.78
Rot. Bonds6

About dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3457003) has the molecular formula C18H18F2N2O7 and a molecular weight of 412.35 g/mol. Its IUPAC name is dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3457003
Molecular FormulaC18H18F2N2O7
Molecular Weight412.35 g/mol
Exact Mass412.11
IUPAC Namedimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O7/c1-8-13(16(23)27-3)15(14(9(2)21-8)17(24)28-4)11-7-10(22(25)26)5-6-12(11)29-18(19)20/h5-7,15,18,21H,1-4H3
InChIKeyCKXVFIPITDNXJD-UHFFFAOYSA-N
XLogP2.78
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050497
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1102785
dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70420057
dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4606743
methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 71454743
dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70472833
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70080671
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3457003) is dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CKXVFIPITDNXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O7/c1-8-13(16(23)27-3)15(14(9(2)21-8)17(24)28-4)11-7-10(22(25)26)5-6-12(11)29-18(19)20/h5-7,15,18,21H,1-4H3.
What are the key properties of dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 412.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3457003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).