(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate

C19H19BrO5 — CID 23012226

IUPAC(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br
InChIInChI=1S/C19H19BrO5/c1-3-4-10-24-16-9-8-13(11-15(16)20)19(22)25-18-14(12-21)6-5-7-17(18)23-2/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeySPVXTNUQZWAXHC-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.67
Rot. Bonds8

About (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate

(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012226) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012226
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br
InChIInChI=1S/C19H19BrO5/c1-3-4-10-24-16-9-8-13(11-15(16)20)19(22)25-18-14(12-21)6-5-7-17(18)23-2/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeySPVXTNUQZWAXHC-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate (CID 23012226) is (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br.
What is the InChIKey of (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is SPVXTNUQZWAXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-3-4-10-24-16-9-8-13(11-15(16)20)19(22)25-18-14(12-21)6-5-7-17(18)23-2/h5-9,11-12H,3-4,10H2,1-2H3.
What are the key properties of (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate?
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 407.26 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).