(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate

C24H26O2 — CID 20813193

IUPAC(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H26O2/c1-5-23(2,3)22(25)26-24(4,19-14-7-6-8-15-19)21-17-11-13-18-12-9-10-16-20(18)21/h6-17H,5H2,1-4H3
InChIKeyDFIKPHUKRREUQB-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.08
Rot. Bonds5

About (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate

(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate (PubChem CID 20813193) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate
PubChem CID20813193
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H26O2/c1-5-23(2,3)22(25)26-24(4,19-14-7-6-8-15-19)21-17-11-13-18-12-9-10-16-20(18)21/h6-17H,5H2,1-4H3
InChIKeyDFIKPHUKRREUQB-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
2-methyl-2-naphthalen-1-ylbutanoyl chloride
CID 117047849
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
1-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalene
CID 118544454
(2S)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 66760761
(2R)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 67197757
1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516

Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate (CID 20813193) is (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate?
The InChIKey is DFIKPHUKRREUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-5-23(2,3)22(25)26-24(4,19-14-7-6-8-15-19)21-17-11-13-18-12-9-10-16-20(18)21/h6-17H,5H2,1-4H3.
What are the key properties of (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate?
(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate has a molecular weight of 346.47 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 20813193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).