2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid

C26H21NO2 — CID 69133649

IUPAC2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
SMILESCCC(C#N)(C(=O)O)C(c1ccc2ccccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H21NO2/c1-2-26(17-27,25(28)29)24(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24H,2H2,1H3,(H,28,29)
InChIKeyUUEORYJQZFORJB-UHFFFAOYSA-N
MW379.46 g/mol
LogP6.13
Rot. Bonds5

About 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid

2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid (PubChem CID 69133649) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
PubChem CID69133649
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
SMILESCCC(C#N)(C(=O)O)C(c1ccc2ccccc2c1)c1cccc2ccccc12
InChIInChI=1S/C26H21NO2/c1-2-26(17-27,25(28)29)24(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24H,2H2,1H3,(H,28,29)
InChIKeyUUEORYJQZFORJB-UHFFFAOYSA-N
XLogP6.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
CID 69133545
2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
CID 69132969
2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
CID 121278690
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-naphthalen-2-ylbutanoic acid
CID 27266
1-naphthalen-2-yl-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 57253252
methyl (2S,3R)-2-cyano-3-(2-methoxyphenyl)-3-naphthalen-1-yl-2-(phenylmethoxymethyl)propanoate
CID 91478516
2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-quinolin-3-ylpropanoic acid
CID 69132928
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509
N-[(2S)-2-cyano-1-naphthalen-1-yl-2-phenylbutyl]benzamide
CID 44890546

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid?
The IUPAC name of 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid (CID 69133649) is 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid is CCC(C#N)(C(=O)O)C(c1ccc2ccccc2c1)c1cccc2ccccc12.
What is the InChIKey of 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid?
The InChIKey is UUEORYJQZFORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-2-26(17-27,25(28)29)24(21-15-14-18-8-3-4-10-20(18)16-21)23-13-7-11-19-9-5-6-12-22(19)23/h3-16,24H,2H2,1H3,(H,28,29).
What are the key properties of 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid?
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid has a molecular weight of 379.46 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid is sourced from PubChem (CID 69133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).