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

C22H22ClNO5 — CID 45050968

IUPACdimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C22H22ClNO5/c1-11-6-7-14(10-15(11)23)16-8-9-17(29-16)20-18(21(25)27-4)12(2)24-13(3)19(20)22(26)28-5/h6-10,20,24H,1-5H3
InChIKeyTWZQPKBGZKXZST-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.49
Rot. Bonds4

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

dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 45050968) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID45050968
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Namedimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C22H22ClNO5/c1-11-6-7-14(10-15(11)23)16-8-9-17(29-16)20-18(21(25)27-4)12(2)24-13(3)19(20)22(26)28-5/h6-10,20,24H,1-5H3
InChIKeyTWZQPKBGZKXZST-UHFFFAOYSA-N
XLogP4.49
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 45050968) is dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[5-(3-chloro-4-methylphenyl)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(-c2ccc(C)c(Cl)c2)o1.
What is the InChIKey of dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TWZQPKBGZKXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-11-6-7-14(10-15(11)23)16-8-9-17(29-16)20-18(21(25)27-4)12(2)24-13(3)19(20)22(26)28-5/h6-10,20,24H,1-5H3.
What are the key properties of dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 415.87 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 45050968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).