[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate

C18H19BrO3 — CID 67660549

IUPAC[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1OCCCBr
InChIInChI=1S/C18H19BrO3/c19-13-6-14-21-16-9-4-5-10-17(16)22-18(20)12-11-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyNKPKJNQIVHVGCD-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.39
Rot. Bonds8

About [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate

[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate (PubChem CID 67660549) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate
PubChem CID67660549
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1OCCCBr
InChIInChI=1S/C18H19BrO3/c19-13-6-14-21-16-9-4-5-10-17(16)22-18(20)12-11-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyNKPKJNQIVHVGCD-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.39
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'}

Analyze [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate 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

2-bromoethyl 3-phenylpropanoate
CID 101450584
[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
CID 91704543
[2-(3-phenylpropanoyloxy)phenyl] cyclopropanecarboxylate
CID 91695251
benzyl 2-[2-(3-bromopropoxy)phenyl]acetate
CID 22417251
CID 70464798
CID 70464798
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
CID 70553751
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
phenyl 5-phenylpentanoate
CID 10944973

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate?
The IUPAC name of [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate (CID 67660549) is [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate?
The canonical SMILES for [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccccc1OCCCBr.
What is the InChIKey of [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate?
The InChIKey is NKPKJNQIVHVGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c19-13-6-14-21-16-9-4-5-10-17(16)22-18(20)12-11-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate?
[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate has a molecular weight of 363.25 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropoxy)phenyl] 3-phenylpropanoate is sourced from PubChem (CID 67660549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).