2-cyano-3,3-dinaphthalen-1-ylpropanoic acid

C24H17NO2 — CID 23634628

IUPAC2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
SMILESN#CC(C(=O)O)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C24H17NO2/c25-15-22(24(26)27)23(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-23H,(H,26,27)
InChIKeyXZJITJXRWJIFRG-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.35
Rot. Bonds4

About 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid

2-cyano-3,3-dinaphthalen-1-ylpropanoic acid (PubChem CID 23634628) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
PubChem CID23634628
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
SMILESN#CC(C(=O)O)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C24H17NO2/c25-15-22(24(26)27)23(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-23H,(H,26,27)
InChIKeyXZJITJXRWJIFRG-UHFFFAOYSA-N
XLogP5.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-3,3-diphenylpropanoic acid
CID 15246893
ethyl 2-cyano-3-naphthalen-1-yl-3-quinolin-4-ylpropanoate
CID 23634744
3-cyano-3-naphthalen-1-yl-2-oxopropanoate
CID 18663407
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
(2S,3S)-3-hydroxy-2,3-dinaphthalen-1-ylpropanenitrile
CID 102509549
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
2-[amino(naphthalen-1-yl)methyl]-3-methylbutanenitrile
CID 116946417
(2S,3R)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile
CID 102509565
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid
CID 66820502

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid?
The IUPAC name of 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid (CID 23634628) is 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid is N#CC(C(=O)O)C(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid?
The InChIKey is XZJITJXRWJIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c25-15-22(24(26)27)23(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22-23H,(H,26,27).
What are the key properties of 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid?
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid has a molecular weight of 351.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-dinaphthalen-1-ylpropanoic acid is sourced from PubChem (CID 23634628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).