2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid

C26H23Cl3FNO5 — CID 170973829

IUPAC2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid
SMILESCCn1c(C)c(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl3FNO5/c1-6-31-12(2)20(15-10-14(24(33)34)17(28)11-19(15)30)23(32)21(25(35)36-26(3,4)5)22(31)13-7-8-16(27)18(29)9-13/h7-11H,6H2,1-5H3,(H,33,34)
InChIKeyZIGPVASFTGHNDV-UHFFFAOYSA-N
MW554.83 g/mol
LogP7.26
Rot. Bonds5

About 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid

2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid (PubChem CID 170973829) has the molecular formula C26H23Cl3FNO5 and a molecular weight of 554.83 g/mol. Its IUPAC name is 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid
PubChem CID170973829
Molecular FormulaC26H23Cl3FNO5
Molecular Weight554.83 g/mol
Exact Mass553.06
IUPAC Name2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid
SMILESCCn1c(C)c(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl3FNO5/c1-6-31-12(2)20(15-10-14(24(33)34)17(28)11-19(15)30)23(32)21(25(35)36-26(3,4)5)22(31)13-7-8-16(27)18(29)9-13/h7-11H,6H2,1-5H3,(H,33,34)
InChIKeyZIGPVASFTGHNDV-UHFFFAOYSA-N
XLogP7.26
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid (CID 170973829) is 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid is CCn1c(C)c(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid?
The InChIKey is ZIGPVASFTGHNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3FNO5/c1-6-31-12(2)20(15-10-14(24(33)34)17(28)11-19(15)30)23(32)21(25(35)36-26(3,4)5)22(31)13-7-8-16(27)18(29)9-13/h7-11H,6H2,1-5H3,(H,33,34).
What are the key properties of 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid?
2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid has a molecular weight of 554.83 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 170973829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).