6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid

C16H11Cl2FN2O5 — CID 90416355

IUPAC6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2C(=O)O)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H11Cl2FN2O5/c1-6(22)20-10-5-9(21-14(12(10)18)16(25)26-2)7-3-4-8(17)13(19)11(7)15(23)24/h3-5H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyBFCMOCHKJJWYFY-UHFFFAOYSA-N
MW401.18 g/mol
LogP3.64
Rot. Bonds4

About 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid

6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid (PubChem CID 90416355) has the molecular formula C16H11Cl2FN2O5 and a molecular weight of 401.18 g/mol. Its IUPAC name is 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid
PubChem CID90416355
Molecular FormulaC16H11Cl2FN2O5
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2C(=O)O)cc(NC(C)=O)c1Cl
InChIInChI=1S/C16H11Cl2FN2O5/c1-6(22)20-10-5-9(21-14(12(10)18)16(25)26-2)7-3-4-8(17)13(19)11(7)15(23)24/h3-5H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyBFCMOCHKJJWYFY-UHFFFAOYSA-N
XLogP3.64
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid?
The IUPAC name of 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid (CID 90416355) is 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid?
The canonical SMILES for 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid is COC(=O)c1nc(-c2ccc(Cl)c(F)c2C(=O)O)cc(NC(C)=O)c1Cl.
What is the InChIKey of 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid?
The InChIKey is BFCMOCHKJJWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O5/c1-6(22)20-10-5-9(21-14(12(10)18)16(25)26-2)7-3-4-8(17)13(19)11(7)15(23)24/h3-5H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid?
6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid has a molecular weight of 401.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamido-5-chloro-6-methoxycarbonyl-2-pyridinyl)-3-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 90416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).