2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid

C29H23Cl2FN2O5 — CID 58043425

IUPAC2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H23Cl2FN2O5/c1-16-11-19(30)5-7-21(16)22(14-26(33-38)18-4-10-28(35)34(2)15-18)17-3-9-27(25(32)12-17)39-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22,38H,14H2,1-2H3,(H,36,37)/b33-26+
InChIKeyYOINWUPQTUSOTA-MHTZHOPKSA-N
MW569.42 g/mol
LogP7.03
Rot. Bonds8

About 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid

2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid (PubChem CID 58043425) has the molecular formula C29H23Cl2FN2O5 and a molecular weight of 569.42 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid
PubChem CID58043425
Molecular FormulaC29H23Cl2FN2O5
Molecular Weight569.42 g/mol
Exact Mass568.10
IUPAC Name2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H23Cl2FN2O5/c1-16-11-19(30)5-7-21(16)22(14-26(33-38)18-4-10-28(35)34(2)15-18)17-3-9-27(25(32)12-17)39-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22,38H,14H2,1-2H3,(H,36,37)/b33-26+
InChIKeyYOINWUPQTUSOTA-MHTZHOPKSA-N
XLogP7.03
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid (CID 58043425) is 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1.
What is the InChIKey of 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid?
The InChIKey is YOINWUPQTUSOTA-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H23Cl2FN2O5/c1-16-11-19(30)5-7-21(16)22(14-26(33-38)18-4-10-28(35)34(2)15-18)17-3-9-27(25(32)12-17)39-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22,38H,14H2,1-2H3,(H,36,37)/b33-26+.
What are the key properties of 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid?
2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid has a molecular weight of 569.42 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluorophenoxy]benzoic acid is sourced from PubChem (CID 58043425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).