(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate

C20H23BrO3 — CID 17074476

IUPAC(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-5-12-23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)13-17(18)20(2,3)4/h6-11,13H,5,12H2,1-4H3
InChIKeyKMCXSBQMEGIEJX-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.75
Rot. Bonds5

About (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate

(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate (PubChem CID 17074476) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
PubChem CID17074476
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H23BrO3/c1-5-12-23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)13-17(18)20(2,3)4/h6-11,13H,5,12H2,1-4H3
InChIKeyKMCXSBQMEGIEJX-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.75
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-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate (CID 17074476) is (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate?
The InChIKey is KMCXSBQMEGIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-5-12-23-16-9-6-14(7-10-16)19(22)24-18-11-8-15(21)13-17(18)20(2,3)4/h6-11,13H,5,12H2,1-4H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate?
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate has a molecular weight of 391.31 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 4-propoxybenzoate is sourced from PubChem (CID 17074476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).