propyl 4-(4-bromophenyl)benzoate

C16H15BrO2 — CID 54182451

IUPACpropyl 4-(4-bromophenyl)benzoate
SMILESCCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h3-10H,2,11H2,1H3
InChIKeyPCTWPXMLFYWAIQ-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.68
Rot. Bonds4

About propyl 4-(4-bromophenyl)benzoate

propyl 4-(4-bromophenyl)benzoate (PubChem CID 54182451) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is propyl 4-(4-bromophenyl)benzoate.

Molecular Properties

Compound Namepropyl 4-(4-bromophenyl)benzoate
PubChem CID54182451
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Namepropyl 4-(4-bromophenyl)benzoate
SMILESCCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h3-10H,2,11H2,1H3
InChIKeyPCTWPXMLFYWAIQ-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
octadecyl 4-bromobenzoate
CID 543643
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-bromophenyl)benzoate?
The IUPAC name of propyl 4-(4-bromophenyl)benzoate (CID 54182451) is propyl 4-(4-bromophenyl)benzoate.
What is the SMILES notation for propyl 4-(4-bromophenyl)benzoate?
The canonical SMILES for propyl 4-(4-bromophenyl)benzoate is CCCOC(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of propyl 4-(4-bromophenyl)benzoate?
The InChIKey is PCTWPXMLFYWAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-2-11-19-16(18)14-5-3-12(4-6-14)13-7-9-15(17)10-8-13/h3-10H,2,11H2,1H3.
What are the key properties of propyl 4-(4-bromophenyl)benzoate?
propyl 4-(4-bromophenyl)benzoate has a molecular weight of 319.20 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-bromophenyl)benzoate is sourced from PubChem (CID 54182451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).