3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate

C18H17ClFNO4 — CID 58000112

IUPAC3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(Cc2ccc(F)c(Cl)c2)cnc1C(=O)OC(C)C
InChIInChI=1S/C18H17ClFNO4/c1-10(2)25-18(23)16-13(17(22)24-3)7-12(9-21-16)6-11-4-5-15(20)14(19)8-11/h4-5,7-10H,6H2,1-3H3
InChIKeyLIEVTEBVBGNLEO-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.82
Rot. Bonds5

About 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate

3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (PubChem CID 58000112) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
PubChem CID58000112
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(Cc2ccc(F)c(Cl)c2)cnc1C(=O)OC(C)C
InChIInChI=1S/C18H17ClFNO4/c1-10(2)25-18(23)16-13(17(22)24-3)7-12(9-21-16)6-11-4-5-15(20)14(19)8-11/h4-5,7-10H,6H2,1-3H3
InChIKeyLIEVTEBVBGNLEO-UHFFFAOYSA-N
XLogP3.82
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The IUPAC name of 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate (CID 58000112) is 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is COC(=O)c1cc(Cc2ccc(F)c(Cl)c2)cnc1C(=O)OC(C)C.
What is the InChIKey of 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
The InChIKey is LIEVTEBVBGNLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-10(2)25-18(23)16-13(17(22)24-3)7-12(9-21-16)6-11-4-5-15(20)14(19)8-11/h4-5,7-10H,6H2,1-3H3.
What are the key properties of 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate?
3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate has a molecular weight of 365.79 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 2-O-propan-2-yl 5-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 58000112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).