2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid

C24H23ClN2O3 — CID 173006428

IUPAC2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
SMILESCc1cc(C(CC(c2ccc(CC(=O)O)cc2)c2ccc(Cl)cc2C)=NO)ccn1
InChIInChI=1S/C24H23ClN2O3/c1-15-11-20(25)7-8-21(15)22(18-5-3-17(4-6-18)13-24(28)29)14-23(27-30)19-9-10-26-16(2)12-19/h3-12,22,30H,13-14H2,1-2H3,(H,28,29)
InChIKeyPWRGVLIGCXRGNG-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.38
Rot. Bonds7

About 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid

2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid (PubChem CID 173006428) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
PubChem CID173006428
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
SMILESCc1cc(C(CC(c2ccc(CC(=O)O)cc2)c2ccc(Cl)cc2C)=NO)ccn1
InChIInChI=1S/C24H23ClN2O3/c1-15-11-20(25)7-8-21(15)22(18-5-3-17(4-6-18)13-24(28)29)14-23(27-30)19-9-10-26-16(2)12-19/h3-12,22,30H,13-14H2,1-2H3,(H,28,29)
InChIKeyPWRGVLIGCXRGNG-UHFFFAOYSA-N
XLogP5.38
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid (CID 173006428) is 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid is Cc1cc(C(CC(c2ccc(CC(=O)O)cc2)c2ccc(Cl)cc2C)=NO)ccn1.
What is the InChIKey of 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid?
The InChIKey is PWRGVLIGCXRGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-15-11-20(25)7-8-21(15)22(18-5-3-17(4-6-18)13-24(28)29)14-23(27-30)19-9-10-26-16(2)12-19/h3-12,22,30H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid?
2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid has a molecular weight of 422.91 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid is sourced from PubChem (CID 173006428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).