methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate

C24H23ClN2O4 — CID 139429616

IUPACmethyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCc2cc(Cl)cc(CCc3ccc(C(=O)OC)nc3)c2)cn1
InChIInChI=1S/C24H23ClN2O4/c1-30-23(28)21-9-7-16(14-26-21)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27-15-17)24(29)31-2/h7-15H,3-6H2,1-2H3
InChIKeyFEZOVAWBGMEFSY-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.27
Rot. Bonds8

About methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate

methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate (PubChem CID 139429616) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate
PubChem CID139429616
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Namemethyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCc2cc(Cl)cc(CCc3ccc(C(=O)OC)nc3)c2)cn1
InChIInChI=1S/C24H23ClN2O4/c1-30-23(28)21-9-7-16(14-26-21)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27-15-17)24(29)31-2/h7-15H,3-6H2,1-2H3
InChIKeyFEZOVAWBGMEFSY-UHFFFAOYSA-N
XLogP4.27
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate (CID 139429616) is methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate is COC(=O)c1ccc(CCc2cc(Cl)cc(CCc3ccc(C(=O)OC)nc3)c2)cn1.
What is the InChIKey of methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate?
The InChIKey is FEZOVAWBGMEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-30-23(28)21-9-7-16(14-26-21)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27-15-17)24(29)31-2/h7-15H,3-6H2,1-2H3.
What are the key properties of methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate?
methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate has a molecular weight of 438.91 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-chloro-5-[2-(6-methoxycarbonyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine-2-carboxylate is sourced from PubChem (CID 139429616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).