5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid

C28H22ClNO4 — CID 175495724

IUPAC5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(COc2cc(Cc3cncc(C(=O)O)c3)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H22ClNO4/c1-18-21(8-5-9-25(18)20-6-3-2-4-7-20)17-34-27-13-22(24(16-31)12-26(27)29)10-19-11-23(28(32)33)15-30-14-19/h2-9,11-16H,10,17H2,1H3,(H,32,33)
InChIKeyUABPFZFMISULAT-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.39
Rot. Bonds8

About 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid

5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 175495724) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID175495724
Molecular FormulaC28H22ClNO4
Molecular Weight471.94 g/mol
Exact Mass471.12
IUPAC Name5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(COc2cc(Cc3cncc(C(=O)O)c3)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H22ClNO4/c1-18-21(8-5-9-25(18)20-6-3-2-4-7-20)17-34-27-13-22(24(16-31)12-26(27)29)10-19-11-23(28(32)33)15-30-14-19/h2-9,11-16H,10,17H2,1H3,(H,32,33)
InChIKeyUABPFZFMISULAT-UHFFFAOYSA-N
XLogP6.39
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
CID 166471430
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 139537037
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile
CID 161098632
5-[[2-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 118434914
5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 134294966
5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138748879
5-[[4-chloro-5-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 129020923
5-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 167159945
5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138687404
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid (CID 175495724) is 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid is Cc1c(COc2cc(Cc3cncc(C(=O)O)c3)c(C=O)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is UABPFZFMISULAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO4/c1-18-21(8-5-9-25(18)20-6-3-2-4-7-20)17-34-27-13-22(24(16-31)12-26(27)29)10-19-11-23(28(32)33)15-30-14-19/h2-9,11-16H,10,17H2,1H3,(H,32,33).
What are the key properties of 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid?
5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 471.94 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175495724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).