trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid

C21H22N2O3 — CID 146290845

IUPACtrans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid
SMILESCOC1(C#Cc2cc(C)cnn2)CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c1-15-12-17(23-22-14-15)8-10-21(26-2)11-9-18(20(24)25)19(13-21)16-6-4-3-5-7-16/h3-7,12,14,18-19H,9,11,13H2,1-2H3,(H,24,25)/t18-,19+,21?/m1/s1
InChIKeyWPOYKXKVNJPQIV-QSJYAPKHSA-N
MW350.42 g/mol
LogP3.19
Rot. Bonds3

About trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid

trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 146290845) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid
PubChem CID146290845
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nametrans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid
SMILESCOC1(C#Cc2cc(C)cnn2)CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H22N2O3/c1-15-12-17(23-22-14-15)8-10-21(26-2)11-9-18(20(24)25)19(13-21)16-6-4-3-5-7-16/h3-7,12,14,18-19H,9,11,13H2,1-2H3,(H,24,25)/t18-,19+,21?/m1/s1
InChIKeyWPOYKXKVNJPQIV-QSJYAPKHSA-N
XLogP3.19
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-tert-butyl (1R,2R)-4-methoxy-4-[2-(4-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylate
CID 146290898
trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
CID 150501155
trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
CID 155163175
(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
CID 166652459
4,4-dimethyl-2-(5-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 113297404
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
5-amino-3-[[(4S)-3,3-difluoro-4-hydroxy-1-[(1R,2R,4R)-4-methoxy-4-[2-(4-methylpyrimidin-2-yl)ethynyl]-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
CID 156634037
4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 81013879
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
2-(2,6-dimethoxyphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 116811353
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid (CID 146290845) is trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid is COC1(C#Cc2cc(C)cnn2)CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is WPOYKXKVNJPQIV-QSJYAPKHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-12-17(23-22-14-15)8-10-21(26-2)11-9-18(20(24)25)19(13-21)16-6-4-3-5-7-16/h3-7,12,14,18-19H,9,11,13H2,1-2H3,(H,24,25)/t18-,19+,21?/m1/s1.
What are the key properties of trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146290845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).