(4-phenylphenyl) 3-bromo-4-propoxybenzoate

C22H19BrO3 — CID 23012635

IUPAC(4-phenylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H19BrO3/c1-2-14-25-21-13-10-18(15-20(21)23)22(24)26-19-11-8-17(9-12-19)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyKSBDYYASHJCXNG-UHFFFAOYSA-N
MW411.30 g/mol
LogP6.12
Rot. Bonds6

About (4-phenylphenyl) 3-bromo-4-propoxybenzoate

(4-phenylphenyl) 3-bromo-4-propoxybenzoate (PubChem CID 23012635) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is (4-phenylphenyl) 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-bromo-4-propoxybenzoate
PubChem CID23012635
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Name(4-phenylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C22H19BrO3/c1-2-14-25-21-13-10-18(15-20(21)23)22(24)26-19-11-8-17(9-12-19)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyKSBDYYASHJCXNG-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The IUPAC name of (4-phenylphenyl) 3-bromo-4-propoxybenzoate (CID 23012635) is (4-phenylphenyl) 3-bromo-4-propoxybenzoate.
What is the SMILES notation for (4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The canonical SMILES for (4-phenylphenyl) 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br.
What is the InChIKey of (4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The InChIKey is KSBDYYASHJCXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO3/c1-2-14-25-21-13-10-18(15-20(21)23)22(24)26-19-11-8-17(9-12-19)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3.
What are the key properties of (4-phenylphenyl) 3-bromo-4-propoxybenzoate?
(4-phenylphenyl) 3-bromo-4-propoxybenzoate has a molecular weight of 411.30 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-bromo-4-propoxybenzoate is sourced from PubChem (CID 23012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).