dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C21H20ClNO5 — CID 7369739

IUPACdimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H20ClNO5/c1-11-17(20(24)26-3)19(18(12(2)23-11)21(25)27-4)16-9-8-15(28-16)13-6-5-7-14(22)10-13/h5-10,17,19H,1-4H3/t17?,19-/m0/s1
InChIKeyFWMGNFUYIOUIKR-NNBQYGFHSA-N
MW401.85 g/mol
LogP4.39
Rot. Bonds4

About dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 7369739) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID7369739
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Namedimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H20ClNO5/c1-11-17(20(24)26-3)19(18(12(2)23-11)21(25)27-4)16-9-8-15(28-16)13-6-5-7-14(22)10-13/h5-10,17,19H,1-4H3/t17?,19-/m0/s1
InChIKeyFWMGNFUYIOUIKR-NNBQYGFHSA-N
XLogP4.39
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 7369739) is dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FWMGNFUYIOUIKR-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-11-17(20(24)26-3)19(18(12(2)23-11)21(25)27-4)16-9-8-15(28-16)13-6-5-7-14(22)10-13/h5-10,17,19H,1-4H3/t17?,19-/m0/s1.
What are the key properties of dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 401.85 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 7369739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).