(4-propylphenyl) 4-bromobenzoate

C16H15BrO2 — CID 19184745

IUPAC(4-propylphenyl) 4-bromobenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-2-3-12-4-10-15(11-5-12)19-16(18)13-6-8-14(17)9-7-13/h4-11H,2-3H2,1H3
InChIKeyHONSMJRJJOEDJB-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.62
Rot. Bonds4

About (4-propylphenyl) 4-bromobenzoate

(4-propylphenyl) 4-bromobenzoate (PubChem CID 19184745) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is (4-propylphenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-bromobenzoate
PubChem CID19184745
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name(4-propylphenyl) 4-bromobenzoate
SMILESCCCc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-2-3-12-4-10-15(11-5-12)19-16(18)13-6-8-14(17)9-7-13/h4-11H,2-3H2,1H3
InChIKeyHONSMJRJJOEDJB-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-bromobenzoate?
The IUPAC name of (4-propylphenyl) 4-bromobenzoate (CID 19184745) is (4-propylphenyl) 4-bromobenzoate.
What is the SMILES notation for (4-propylphenyl) 4-bromobenzoate?
The canonical SMILES for (4-propylphenyl) 4-bromobenzoate is CCCc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-bromobenzoate?
The InChIKey is HONSMJRJJOEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-2-3-12-4-10-15(11-5-12)19-16(18)13-6-8-14(17)9-7-13/h4-11H,2-3H2,1H3.
What are the key properties of (4-propylphenyl) 4-bromobenzoate?
(4-propylphenyl) 4-bromobenzoate has a molecular weight of 319.20 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-bromobenzoate is sourced from PubChem (CID 19184745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).