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

C29H25ClN2O5 — CID 123563080

IUPAC3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H25ClN2O5/c1-18-14-22(30)9-12-25(18)26(16-27(31-36)21-8-13-28(33)32(2)17-21)19-6-10-23(11-7-19)37-24-5-3-4-20(15-24)29(34)35/h3-15,17,26-27H,16H2,1-2H3,(H,34,35)
InChIKeyWSMYLAUNDFRQSS-UHFFFAOYSA-N
MW516.98 g/mol
LogP6.87
Rot. Bonds9

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

3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid (PubChem CID 123563080) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
PubChem CID123563080
Molecular FormulaC29H25ClN2O5
Molecular Weight516.98 g/mol
Exact Mass516.15
IUPAC Name3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H25ClN2O5/c1-18-14-22(30)9-12-25(18)26(16-27(31-36)21-8-13-28(33)32(2)17-21)19-6-10-23(11-7-19)37-24-5-3-4-20(15-24)29(34)35/h3-15,17,26-27H,16H2,1-2H3,(H,34,35)
InChIKeyWSMYLAUNDFRQSS-UHFFFAOYSA-N
XLogP6.87
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid (CID 123563080) is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?
The InChIKey is WSMYLAUNDFRQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-18-14-22(30)9-12-25(18)26(16-27(31-36)21-8-13-28(33)32(2)17-21)19-6-10-23(11-7-19)37-24-5-3-4-20(15-24)29(34)35/h3-15,17,26-27H,16H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid?
3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid has a molecular weight of 516.98 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid is sourced from PubChem (CID 123563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).