[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate

C22H21Cl2NO4 — CID 70450334

IUPAC[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=CC1c1ccccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2NO4/c1-13-11-16(21(14(2)25-13)29-22(26)27-3)15-7-4-5-10-20(15)28-12-17-18(23)8-6-9-19(17)24/h4-11,16,25H,12H2,1-3H3
InChIKeyVIIICKCHIIFCED-UHFFFAOYSA-N
MW434.32 g/mol
LogP6.18
Rot. Bonds5

About [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate

[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70450334) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70450334
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=CC1c1ccccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2NO4/c1-13-11-16(21(14(2)25-13)29-22(26)27-3)15-7-4-5-10-20(15)28-12-17-18(23)8-6-9-19(17)24/h4-11,16,25H,12H2,1-3H3
InChIKeyVIIICKCHIIFCED-UHFFFAOYSA-N
XLogP6.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70450334) is [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=CC1c1ccccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is VIIICKCHIIFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-13-11-16(21(14(2)25-13)29-22(26)27-3)15-7-4-5-10-20(15)28-12-17-18(23)8-6-9-19(17)24/h4-11,16,25H,12H2,1-3H3.
What are the key properties of [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate?
[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 434.32 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70450334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).