[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate

C23H22F2N2O6 — CID 70383689

IUPAC[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
SMILESCC1=C(OC(=O)OCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C23H22F2N2O6/c1-14-20(27(29)30)19(17-10-6-7-11-18(17)32-22(24)25)21(15(2)26-14)33-23(28)31-13-12-16-8-4-3-5-9-16/h3-11,19,22,26H,12-13H2,1-2H3
InChIKeyCVTIDXBOCZSMSB-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.11
Rot. Bonds8

About [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate (PubChem CID 70383689) has the molecular formula C23H22F2N2O6 and a molecular weight of 460.43 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
PubChem CID70383689
Molecular FormulaC23H22F2N2O6
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
SMILESCC1=C(OC(=O)OCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C23H22F2N2O6/c1-14-20(27(29)30)19(17-10-6-7-11-18(17)32-22(24)25)21(15(2)26-14)33-23(28)31-13-12-16-8-4-3-5-9-16/h3-11,19,22,26H,12-13H2,1-2H3
InChIKeyCVTIDXBOCZSMSB-UHFFFAOYSA-N
XLogP5.11
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate?
The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate (CID 70383689) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate.
What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate?
The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate is CC1=C(OC(=O)OCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate?
The InChIKey is CVTIDXBOCZSMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O6/c1-14-20(27(29)30)19(17-10-6-7-11-18(17)32-22(24)25)21(15(2)26-14)33-23(28)31-13-12-16-8-4-3-5-9-16/h3-11,19,22,26H,12-13H2,1-2H3.
What are the key properties of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate?
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate has a molecular weight of 460.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate is sourced from PubChem (CID 70383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).