methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate

C20H14ClFN2O4 — CID 118436008

IUPACmethyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1C(=O)OC
InChIInChI=1S/C20H14ClFN2O4/c1-27-19(25)14-4-3-8-23-17(14)13-7-9-24-18(16(13)20(26)28-2)12-6-5-11(21)10-15(12)22/h3-10H,1-2H3
InChIKeyUVDZSKBEYNTJGO-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate

methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate (PubChem CID 118436008) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
PubChem CID118436008
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Namemethyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1C(=O)OC
InChIInChI=1S/C20H14ClFN2O4/c1-27-19(25)14-4-3-8-23-17(14)13-7-9-24-18(16(13)20(26)28-2)12-6-5-11(21)10-15(12)22/h3-10H,1-2H3
InChIKeyUVDZSKBEYNTJGO-UHFFFAOYSA-N
XLogP4.18
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate (CID 118436008) is methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate is COC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The InChIKey is UVDZSKBEYNTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c1-27-19(25)14-4-3-8-23-17(14)13-7-9-24-18(16(13)20(26)28-2)12-6-5-11(21)10-15(12)22/h3-10H,1-2H3.
What are the key properties of methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate has a molecular weight of 400.79 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluorophenyl)-4-(3-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 118436008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).