4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid

C26H27ClN2O5 — CID 123142818

IUPAC4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-17-14-20(27)8-11-22(17)23(15-24(28-33)19-7-12-25(30)29(2)16-19)18-5-9-21(10-6-18)34-13-3-4-26(31)32/h5-12,14,16,23-24H,3-4,13,15H2,1-2H3,(H,31,32)
InChIKeyITSABEDSRIFMND-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.62
Rot. Bonds11

About 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid

4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid (PubChem CID 123142818) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid
PubChem CID123142818
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C26H27ClN2O5/c1-17-14-20(27)8-11-22(17)23(15-24(28-33)19-7-12-25(30)29(2)16-19)18-5-9-21(10-6-18)34-13-3-4-26(31)32/h5-12,14,16,23-24H,3-4,13,15H2,1-2H3,(H,31,32)
InChIKeyITSABEDSRIFMND-UHFFFAOYSA-N
XLogP5.62
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid with MolForge

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Related Compounds

5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123816018
3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
CID 123563080
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide
CID 123728495
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
CID 123140185
4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
CID 58043287
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
CID 66668534
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
4-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132652702
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661135
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one
CID 66666839

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid (CID 123142818) is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid?
The InChIKey is ITSABEDSRIFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-17-14-20(27)8-11-22(17)23(15-24(28-33)19-7-12-25(30)29(2)16-19)18-5-9-21(10-6-18)34-13-3-4-26(31)32/h5-12,14,16,23-24H,3-4,13,15H2,1-2H3,(H,31,32).
What are the key properties of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid?
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid has a molecular weight of 482.96 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid is sourced from PubChem (CID 123142818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).