2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid

C26H27NO2 — CID 69132969

IUPAC2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
SMILESCc1cccc(C)c1C(c1cccc2ccccc12)C(C#N)(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H27NO2/c1-17-10-8-11-18(2)22(17)23(26(16-27,24(28)29)25(3,4)5)21-15-9-13-19-12-6-7-14-20(19)21/h6-15,23H,1-5H3,(H,28,29)
InChIKeyOPFRXPZDXQBXTL-UHFFFAOYSA-N
MW385.51 g/mol
LogP6.23
Rot. Bonds4

About 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid

2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid (PubChem CID 69132969) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
PubChem CID69132969
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
SMILESCc1cccc(C)c1C(c1cccc2ccccc12)C(C#N)(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H27NO2/c1-17-10-8-11-18(2)22(17)23(26(16-27,24(28)29)25(3,4)5)21-15-9-13-19-12-6-7-14-20(19)21/h6-15,23H,1-5H3,(H,28,29)
InChIKeyOPFRXPZDXQBXTL-UHFFFAOYSA-N
XLogP6.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,2,2-trichloro-1-(2-methylphenyl)ethyl]naphthalene
CID 71370603
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
CID 69133649
(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
CID 121278715
2-cyano-2-[(2,6-dichlorophenyl)methyl]-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanoic acid
CID 69133545
(2R)-2-(2-bromophenyl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278721
2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
CID 121278690
2-cyano-3-(2-methoxyphenyl)-2-methyl-3-naphthalen-1-ylpropanamide
CID 69132844
2-cyano-3,3-dinaphthalen-1-ylpropanoic acid
CID 23634628
(2R,3S)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-phenylpropanenitrile
CID 101449717
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
carbonic acid;1-methylnaphthalene
CID 66808059
N-tert-butyl-2-cyano-2-(methoxymethyl)-3-(2-methoxyphenyl)-3-naphthalen-1-ylpropanamide
CID 69133509

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid (CID 69132969) is 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid is Cc1cccc(C)c1C(c1cccc2ccccc12)C(C#N)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid?
The InChIKey is OPFRXPZDXQBXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-17-10-8-11-18(2)22(17)23(26(16-27,24(28)29)25(3,4)5)21-15-9-13-19-12-6-7-14-20(19)21/h6-15,23H,1-5H3,(H,28,29).
What are the key properties of 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid?
2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid has a molecular weight of 385.51 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69132969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).