[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate

C26H25BrO5 — CID 17161490

IUPAC[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C26H25BrO5/c1-18(2)31-24-14-13-21(27)17-23(24)26(29)32-22-12-6-11-20(16-22)25(28)30-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3
InChIKeySPALQYJCEMLUMT-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.25
Rot. Bonds9

About [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate

[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 17161490) has the molecular formula C26H25BrO5 and a molecular weight of 497.39 g/mol. Its IUPAC name is [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
PubChem CID17161490
Molecular FormulaC26H25BrO5
Molecular Weight497.39 g/mol
Exact Mass496.09
IUPAC Name[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C26H25BrO5/c1-18(2)31-24-14-13-21(27)17-23(24)26(29)32-22-12-6-11-20(16-22)25(28)30-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3
InChIKeySPALQYJCEMLUMT-UHFFFAOYSA-N
XLogP6.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17171240
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216

Frequently Asked Questions

What is the IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate (CID 17161490) is [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate is CC(C)Oc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is SPALQYJCEMLUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO5/c1-18(2)31-24-14-13-21(27)17-23(24)26(29)32-22-12-6-11-20(16-22)25(28)30-15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-14,16-18H,7,10,15H2,1-2H3.
What are the key properties of [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate has a molecular weight of 497.39 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 17161490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).