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

C16H13BrO5 — CID 4924691

IUPAC(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br
InChIInChI=1S/C16H13BrO5/c1-20-13-7-6-10(8-12(13)17)16(19)22-15-11(9-18)4-3-5-14(15)21-2/h3-9H,1-2H3
InChIKeyOHTKWKYNNTTXED-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.50
Rot. Bonds5

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

(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate (PubChem CID 4924691) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
PubChem CID4924691
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br
InChIInChI=1S/C16H13BrO5/c1-20-13-7-6-10(8-12(13)17)16(19)22-15-11(9-18)4-3-5-14(15)21-2/h3-9H,1-2H3
InChIKeyOHTKWKYNNTTXED-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.50
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-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
CID 23012226
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(2-bromo-4-formylphenyl) 3-methoxybenzoate
CID 974653
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
(2-formyl-6-methoxyphenyl) 2-chloro-6-fluorobenzoate
CID 39199800

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate (CID 4924691) is (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)Oc2c(C=O)cccc2OC)cc1Br.
What is the InChIKey of (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate?
The InChIKey is OHTKWKYNNTTXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-20-13-7-6-10(8-12(13)17)16(19)22-15-11(9-18)4-3-5-14(15)21-2/h3-9H,1-2H3.
What are the key properties of (2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate?
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate has a molecular weight of 365.18 g/mol, XLogP of 3.50, 5 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-methoxybenzoate is sourced from PubChem (CID 4924691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).