2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid

C28H21Cl2NO3 — CID 69133545

IUPAC2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C#N)(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C28H21Cl2NO3/c1-34-25-15-5-4-11-21(25)26(20-12-6-9-18-8-2-3-10-19(18)20)28(17-31,27(32)33)16-22-23(29)13-7-14-24(22)30/h2-15,26H,16H2,1H3,(H,32,33)
InChIKeyQHEMVLDDBZUBMJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP7.12
Rot. Bonds7

About 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid

2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid (PubChem CID 69133545) has the molecular formula C28H21Cl2NO3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
PubChem CID69133545
Molecular FormulaC28H21Cl2NO3
Molecular Weight490.39 g/mol
Exact Mass489.09
IUPAC Name2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
SMILESCOc1ccccc1C(c1cccc2ccccc12)C(C#N)(Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C28H21Cl2NO3/c1-34-25-15-5-4-11-21(25)26(20-12-6-9-18-8-2-3-10-19(18)20)28(17-31,27(32)33)16-22-23(29)13-7-14-24(22)30/h2-15,26H,16H2,1H3,(H,32,33)
InChIKeyQHEMVLDDBZUBMJ-UHFFFAOYSA-N
XLogP7.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic 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

(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509
methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
CID 91478516
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
(2S)-2-(azetidine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69133435
2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
CID 69133017
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
CID 69133649
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-(4-propanoylpiperidin-1-yl)propanenitrile
CID 69134127
(2S)-2-(4-cyclohexylpiperazine-1-carbonyl)-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanenitrile
CID 69132956
2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
CID 69132928
2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
CID 69132969
2-(2-chloro-6-methoxyphenyl)-N-(cyanomethyl)acetamide
CID 86815497

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid (CID 69133545) is 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid is COc1ccccc1C(c1cccc2ccccc12)C(C#N)(Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is QHEMVLDDBZUBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO3/c1-34-25-15-5-4-11-21(25)26(20-12-6-9-18-8-2-3-10-19(18)20)28(17-31,27(32)33)16-22-23(29)13-7-14-24(22)30/h2-15,26H,16H2,1H3,(H,32,33).
What are the key properties of 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid?
2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 490.39 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 69133545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).