dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C28H25ClFNO6 — CID 42625013

IUPACdimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C28H25ClFNO6/c1-15-24(27(32)35-4)26(23-13-12-22(37-23)17-6-11-21(30)20(29)14-17)25(28(33)36-5)16(2)31(15)18-7-9-19(34-3)10-8-18/h6-14,26H,1-5H3
InChIKeyNJOGFSHFMMEQQZ-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.25
Rot. Bonds6

About dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 42625013) has the molecular formula C28H25ClFNO6 and a molecular weight of 525.96 g/mol. Its IUPAC name is dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID42625013
Molecular FormulaC28H25ClFNO6
Molecular Weight525.96 g/mol
Exact Mass525.14
IUPAC Namedimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C28H25ClFNO6/c1-15-24(27(32)35-4)26(23-13-12-22(37-23)17-6-11-21(30)20(29)14-17)25(28(33)36-5)16(2)31(15)18-7-9-19(34-3)10-8-18/h6-14,26H,1-5H3
InChIKeyNJOGFSHFMMEQQZ-UHFFFAOYSA-N
XLogP6.25
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 42625013) is dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1c1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is NJOGFSHFMMEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO6/c1-15-24(27(32)35-4)26(23-13-12-22(37-23)17-6-11-21(30)20(29)14-17)25(28(33)36-5)16(2)31(15)18-7-9-19(34-3)10-8-18/h6-14,26H,1-5H3.
What are the key properties of dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 525.96 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 42625013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).