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

C32H47BrO3 — CID 54441050

IUPAC[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1
InChIInChI=1S/C32H47BrO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35-29-21-17-27(18-22-29)28-19-23-30(24-20-28)36-32(34)31(33)26(2)3/h17-24,26,31H,4-16,25H2,1-3H3
InChIKeyWOCSDFPCTZBNLC-UHFFFAOYSA-N
MW559.63 g/mol
LogP10.15
Rot. Bonds19

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

[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate (PubChem CID 54441050) has the molecular formula C32H47BrO3 and a molecular weight of 559.63 g/mol. Its IUPAC name is [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Name[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
PubChem CID54441050
Molecular FormulaC32H47BrO3
Molecular Weight559.63 g/mol
Exact Mass558.27
IUPAC Name[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1
InChIInChI=1S/C32H47BrO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35-29-21-17-27(18-22-29)28-19-23-30(24-20-28)36-32(34)31(33)26(2)3/h17-24,26,31H,4-16,25H2,1-3H3
InChIKeyWOCSDFPCTZBNLC-UHFFFAOYSA-N
XLogP10.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 510.15
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The IUPAC name of [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate (CID 54441050) is [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate.
What is the SMILES notation for [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The canonical SMILES for [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate is CCCCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Br)C(C)C)cc2)cc1.
What is the InChIKey of [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
The InChIKey is WOCSDFPCTZBNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BrO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35-29-21-17-27(18-22-29)28-19-23-30(24-20-28)36-32(34)31(33)26(2)3/h17-24,26,31H,4-16,25H2,1-3H3.
What are the key properties of [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate?
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate has a molecular weight of 559.63 g/mol, XLogP of 10.15, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate is sourced from PubChem (CID 54441050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).