(4-bromophenyl) 4-(4-bromophenoxy)butanoate

C16H14Br2O3 — CID 14661638

IUPAC(4-bromophenyl) 4-(4-bromophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Br)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2O3/c17-12-3-7-14(8-4-12)20-11-1-2-16(19)21-15-9-5-13(18)6-10-15/h3-10H,1-2,11H2
InChIKeyBFBHDJZXSCSCPC-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.98
Rot. Bonds6

About (4-bromophenyl) 4-(4-bromophenoxy)butanoate

(4-bromophenyl) 4-(4-bromophenoxy)butanoate (PubChem CID 14661638) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is (4-bromophenyl) 4-(4-bromophenoxy)butanoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-(4-bromophenoxy)butanoate
PubChem CID14661638
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name(4-bromophenyl) 4-(4-bromophenoxy)butanoate
SMILESO=C(CCCOc1ccc(Br)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2O3/c17-12-3-7-14(8-4-12)20-11-1-2-16(19)21-15-9-5-13(18)6-10-15/h3-10H,1-2,11H2
InChIKeyBFBHDJZXSCSCPC-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
CID 3465330
[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate
CID 176967747
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
phenyl 5-phenoxypentanoate
CID 54534861
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-(4-bromophenoxy)butanoate?
The IUPAC name of (4-bromophenyl) 4-(4-bromophenoxy)butanoate (CID 14661638) is (4-bromophenyl) 4-(4-bromophenoxy)butanoate.
What is the SMILES notation for (4-bromophenyl) 4-(4-bromophenoxy)butanoate?
The canonical SMILES for (4-bromophenyl) 4-(4-bromophenoxy)butanoate is O=C(CCCOc1ccc(Br)cc1)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 4-(4-bromophenoxy)butanoate?
The InChIKey is BFBHDJZXSCSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c17-12-3-7-14(8-4-12)20-11-1-2-16(19)21-15-9-5-13(18)6-10-15/h3-10H,1-2,11H2.
What are the key properties of (4-bromophenyl) 4-(4-bromophenoxy)butanoate?
(4-bromophenyl) 4-(4-bromophenoxy)butanoate has a molecular weight of 414.09 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-(4-bromophenoxy)butanoate is sourced from PubChem (CID 14661638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).