4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate

C25H24Br2O10 — CID 159763206

IUPAC4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESCOC(=O)CC(=O)OC.COC(=O)c1cc2ccc(CBr)cc2oc1=O.O=Cc1ccc(CBr)cc1O
InChIInChI=1S/C12H9BrO4.C8H7BrO2.C5H8O4/c1-16-11(14)9-5-8-3-2-7(6-13)4-10(8)17-12(9)15;9-4-6-1-2-7(5-10)8(11)3-6;1-8-4(6)3-5(7)9-2/h2-5H,6H2,1H3;1-3,5,11H,4H2;3H2,1-2H3
InChIKeyNFDXEDYYZWLTLS-UHFFFAOYSA-N
MW644.27 g/mol
LogP4.30
Rot. Bonds6

About 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate

4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate (PubChem CID 159763206) has the molecular formula C25H24Br2O10 and a molecular weight of 644.27 g/mol. Its IUPAC name is 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate
PubChem CID159763206
Molecular FormulaC25H24Br2O10
Molecular Weight644.27 g/mol
Exact Mass641.97
IUPAC Name4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate
SMILESCOC(=O)CC(=O)OC.COC(=O)c1cc2ccc(CBr)cc2oc1=O.O=Cc1ccc(CBr)cc1O
InChIInChI=1S/C12H9BrO4.C8H7BrO2.C5H8O4/c1-16-11(14)9-5-8-3-2-7(6-13)4-10(8)17-12(9)15;9-4-6-1-2-7(5-10)8(11)3-6;1-8-4(6)3-5(7)9-2/h2-5H,6H2,1H3;1-3,5,11H,4H2;3H2,1-2H3
InChIKeyNFDXEDYYZWLTLS-UHFFFAOYSA-N
XLogP4.30
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate (CID 159763206) is 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate is COC(=O)CC(=O)OC.COC(=O)c1cc2ccc(CBr)cc2oc1=O.O=Cc1ccc(CBr)cc1O.
What is the InChIKey of 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate?
The InChIKey is NFDXEDYYZWLTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4.C8H7BrO2.C5H8O4/c1-16-11(14)9-5-8-3-2-7(6-13)4-10(8)17-12(9)15;9-4-6-1-2-7(5-10)8(11)3-6;1-8-4(6)3-5(7)9-2/h2-5H,6H2,1H3;1-3,5,11H,4H2;3H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate?
4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate has a molecular weight of 644.27 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-hydroxybenzaldehyde;dimethyl propanedioate;methyl 7-(bromomethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 159763206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).