dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C22H20ClNO5 — CID 1295694

IUPACdimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C22H20ClNO5/c1-27-17-9-4-6-14(10-17)20-18(21(25)28-2)12-24(13-19(20)22(26)29-3)16-8-5-7-15(23)11-16/h4-13,20H,1-3H3
InChIKeyDDOYOGJJZUJWSQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.07
Rot. Bonds5

About dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1295694) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1295694
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Namedimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C22H20ClNO5/c1-27-17-9-4-6-14(10-17)20-18(21(25)28-2)12-24(13-19(20)22(26)29-3)16-8-5-7-15(23)11-16/h4-13,20H,1-3H3
InChIKeyDDOYOGJJZUJWSQ-UHFFFAOYSA-N
XLogP4.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1295694) is dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OC)C1c1cccc(OC)c1.
What is the InChIKey of dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DDOYOGJJZUJWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-27-17-9-4-6-14(10-17)20-18(21(25)28-2)12-24(13-19(20)22(26)29-3)16-8-5-7-15(23)11-16/h4-13,20H,1-3H3.
What are the key properties of dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 413.86 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chlorophenyl)-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1295694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).