dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H19ClF3NO5 — CID 4086815

IUPACdimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C22H19ClF3NO5/c1-10-17(20(28)30-3)19(18(11(2)27-10)21(29)31-4)16-8-7-15(32-16)13-9-12(22(24,25)26)5-6-14(13)23/h5-9,19,27H,1-4H3
InChIKeyYNBDOTRLXNLKKP-UHFFFAOYSA-N
MW469.84 g/mol
LogP5.20
Rot. Bonds4

About dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4086815) has the molecular formula C22H19ClF3NO5 and a molecular weight of 469.84 g/mol. Its IUPAC name is dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4086815
Molecular FormulaC22H19ClF3NO5
Molecular Weight469.84 g/mol
Exact Mass469.09
IUPAC Namedimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIInChI=1S/C22H19ClF3NO5/c1-10-17(20(28)30-3)19(18(11(2)27-10)21(29)31-4)16-8-7-15(32-16)13-9-12(22(24,25)26)5-6-14(13)23/h5-9,19,27H,1-4H3
InChIKeyYNBDOTRLXNLKKP-UHFFFAOYSA-N
XLogP5.20
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4086815) is dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.
What is the InChIKey of dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YNBDOTRLXNLKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO5/c1-10-17(20(28)30-3)19(18(11(2)27-10)21(29)31-4)16-8-7-15(32-16)13-9-12(22(24,25)26)5-6-14(13)23/h5-9,19,27H,1-4H3.
What are the key properties of dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 469.84 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).