(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate

C19H19BrO5 — CID 23012997

IUPAC(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCCOc1cc(C=O)ccc1OC(=O)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C19H19BrO5/c1-4-23-18-9-13(11-21)5-7-17(18)25-19(22)14-6-8-16(15(20)10-14)24-12(2)3/h5-12H,4H2,1-3H3
InChIKeyUUZLXVZMRIOSHE-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.67
Rot. Bonds7

About (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate

(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 23012997) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
PubChem CID23012997
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCCOc1cc(C=O)ccc1OC(=O)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C19H19BrO5/c1-4-23-18-9-13(11-21)5-7-17(18)25-19(22)14-6-8-16(15(20)10-14)24-12(2)3/h5-12H,4H2,1-3H3
InChIKeyUUZLXVZMRIOSHE-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
propan-2-yl 3-ethoxy-4-propan-2-yloxybenzoate
CID 82186234
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
3-bromo-N-(2-ethoxyphenyl)-4-propan-2-yloxybenzamide
CID 17355255

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate (CID 23012997) is (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate is CCOc1cc(C=O)ccc1OC(=O)c1ccc(OC(C)C)c(Br)c1.
What is the InChIKey of (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is UUZLXVZMRIOSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-4-23-18-9-13(11-21)5-7-17(18)25-19(22)14-6-8-16(15(20)10-14)24-12(2)3/h5-12H,4H2,1-3H3.
What are the key properties of (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 407.26 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 23012997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).