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

C22H18Br2O3 — CID 23012636

IUPAC(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1Br
InChIInChI=1S/C22H18Br2O3/c1-2-12-26-20-10-9-17(14-18(20)23)22(25)27-21-11-8-16(13-19(21)24)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyKKTFYBOCTBIQIG-UHFFFAOYSA-N
MW490.19 g/mol
LogP6.89
Rot. Bonds6

About (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate

(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate (PubChem CID 23012636) has the molecular formula C22H18Br2O3 and a molecular weight of 490.19 g/mol. Its IUPAC name is (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
PubChem CID23012636
Molecular FormulaC22H18Br2O3
Molecular Weight490.19 g/mol
Exact Mass487.96
IUPAC Name(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1Br
InChIInChI=1S/C22H18Br2O3/c1-2-12-26-20-10-9-17(14-18(20)23)22(25)27-21-11-8-16(13-19(21)24)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyKKTFYBOCTBIQIG-UHFFFAOYSA-N
XLogP6.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.19
LogP ≤ 56.89
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

(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The IUPAC name of (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate (CID 23012636) is (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate.
What is the SMILES notation for (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The canonical SMILES for (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1Br.
What is the InChIKey of (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate?
The InChIKey is KKTFYBOCTBIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O3/c1-2-12-26-20-10-9-17(14-18(20)23)22(25)27-21-11-8-16(13-19(21)24)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3.
What are the key properties of (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate?
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate has a molecular weight of 490.19 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate is sourced from PubChem (CID 23012636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).