ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate

C23H31BrO4 — CID 144534481

IUPACethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate
SMILESCC.CC(C(=O)OC(C)(C)C)c1ccc2cc(OC(=O)CCCBr)ccc2c1
InChIInChI=1S/C21H25BrO4.C2H6/c1-14(20(24)26-21(2,3)4)15-7-8-17-13-18(10-9-16(17)12-15)25-19(23)6-5-11-22;1-2/h7-10,12-14H,5-6,11H2,1-4H3;1-2H3
InChIKeyNOXWGDFEJBOZDO-UHFFFAOYSA-N
MW451.40 g/mol
LogP6.39
Rot. Bonds6

About ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate

ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate (PubChem CID 144534481) has the molecular formula C23H31BrO4 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate.

Molecular Properties

Compound Nameethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate
PubChem CID144534481
Molecular FormulaC23H31BrO4
Molecular Weight451.40 g/mol
Exact Mass450.14
IUPAC Nameethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate
SMILESCC.CC(C(=O)OC(C)(C)C)c1ccc2cc(OC(=O)CCCBr)ccc2c1
InChIInChI=1S/C21H25BrO4.C2H6/c1-14(20(24)26-21(2,3)4)15-7-8-17-13-18(10-9-16(17)12-15)25-19(23)6-5-11-22;1-2/h7-10,12-14H,5-6,11H2,1-4H3;1-2H3
InChIKeyNOXWGDFEJBOZDO-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 89038117
CID 89038117
naphthalen-2-yl 4-bromobutanoate
CID 532375
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
1,1-diethoxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 141165174
[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
CID 101361160
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
tert-butyl 2-(3-methoxyquinolin-6-yl)propanoate;hydrochloride
CID 143835035
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649

Frequently Asked Questions

What is the IUPAC name of ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate?
The IUPAC name of ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate (CID 144534481) is ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate.
What is the SMILES notation for ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate?
The canonical SMILES for ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate is CC.CC(C(=O)OC(C)(C)C)c1ccc2cc(OC(=O)CCCBr)ccc2c1.
What is the InChIKey of ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate?
The InChIKey is NOXWGDFEJBOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO4.C2H6/c1-14(20(24)26-21(2,3)4)15-7-8-17-13-18(10-9-16(17)12-15)25-19(23)6-5-11-22;1-2/h7-10,12-14H,5-6,11H2,1-4H3;1-2H3.
What are the key properties of ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate?
ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate has a molecular weight of 451.40 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate is sourced from PubChem (CID 144534481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).