[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate

C18H19BrO3 — CID 54049313

IUPAC[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
SMILESCOc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1
InChIInChI=1S/C18H19BrO3/c1-12(2)17(19)18(20)22-16-10-6-14(7-11-16)13-4-8-15(21-3)9-5-13/h4-12,17H,1-3H3
InChIKeyLRTRYATYTZZJSF-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.69
Rot. Bonds5

About [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate

[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate (PubChem CID 54049313) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
PubChem CID54049313
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
SMILESCOc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1
InChIInChI=1S/C18H19BrO3/c1-12(2)17(19)18(20)22-16-10-6-14(7-11-16)13-4-8-15(21-3)9-5-13/h4-12,17H,1-3H3
InChIKeyLRTRYATYTZZJSF-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

phenyl 2-bromo-3-methylbutanoate
CID 11832060
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate
CID 20603306
2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 81371482
[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
CID 54163540
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate
CID 177384109
(4-methoxyphenyl) hydrogen carbonate
CID 19016633

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate (CID 54049313) is [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate is COc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The InChIKey is LRTRYATYTZZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-12(2)17(19)18(20)22-16-10-6-14(7-11-16)13-4-8-15(21-3)9-5-13/h4-12,17H,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate has a molecular weight of 363.25 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate is sourced from PubChem (CID 54049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).