[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate

C26H25BrO5 — CID 17138040

IUPAC[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C26H25BrO5/c1-18(2)31-24-15-12-21(27)17-23(24)26(29)32-22-13-10-20(11-14-22)25(28)30-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,6,9,16H2,1-2H3
InChIKeyRNAPJNOXUAFPLW-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.25
Rot. Bonds9

About [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate

[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 17138040) has the molecular formula C26H25BrO5 and a molecular weight of 497.39 g/mol. Its IUPAC name is [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
PubChem CID17138040
Molecular FormulaC26H25BrO5
Molecular Weight497.39 g/mol
Exact Mass496.09
IUPAC Name[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C26H25BrO5/c1-18(2)31-24-15-12-21(27)17-23(24)26(29)32-22-13-10-20(11-14-22)25(28)30-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,6,9,16H2,1-2H3
InChIKeyRNAPJNOXUAFPLW-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'}

Analyze [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17143087
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
N-(3-amino-3-oxopropyl)-5-bromo-N-(2-phenylethyl)-2-propan-2-yloxybenzamide
CID 54789497
(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013215

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate (CID 17138040) is [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate is CC(C)Oc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is RNAPJNOXUAFPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO5/c1-18(2)31-24-15-12-21(27)17-23(24)26(29)32-22-13-10-20(11-14-22)25(28)30-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,6,9,16H2,1-2H3.
What are the key properties of [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate?
[4-(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 [4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 17138040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).