4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate

C18H21BrO3 — CID 58173612

IUPAC4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate
SMILES[2H]C(C)(C(=O)OCCCCBr)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H21BrO3/c1-13(18(20)22-10-4-3-9-19)14-5-6-16-12-17(21-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/i13D
InChIKeyNLHWFKUGZIZMOV-YSOHJTORSA-N
MW366.27 g/mol
LogP4.67
Rot. Bonds7

About 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate

4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 58173612) has the molecular formula C18H21BrO3 and a molecular weight of 366.27 g/mol. Its IUPAC name is 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID58173612
Molecular FormulaC18H21BrO3
Molecular Weight366.27 g/mol
Exact Mass365.07
IUPAC Name4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate
SMILES[2H]C(C)(C(=O)OCCCCBr)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H21BrO3/c1-13(18(20)22-10-4-3-9-19)14-5-6-16-12-17(21-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/i13D
InChIKeyNLHWFKUGZIZMOV-YSOHJTORSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
5-bromopentyl 4-methoxybenzoate
CID 164687331
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
[(2S)-2-(6-methoxynaphthalen-2-yl)propyl] 2-methylpropanoate
CID 141195522
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate (CID 58173612) is 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate is [2H]C(C)(C(=O)OCCCCBr)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is NLHWFKUGZIZMOV-YSOHJTORSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-13(18(20)22-10-4-3-9-19)14-5-6-16-12-17(21-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/i13D.
What are the key properties of 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate?
4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 366.27 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 2-deuterio-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 58173612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).