propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate

C17H17BrO6 — CID 28913596

IUPACpropan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
SMILESCOc1ccc(C=O)c(Br)c1OCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C17H17BrO6/c1-10(2)23-17(20)14-7-5-12(24-14)9-22-16-13(21-3)6-4-11(8-19)15(16)18/h4-8,10H,9H2,1-3H3
InChIKeyMBLZMGHVBMNHCZ-UHFFFAOYSA-N
MW397.22 g/mol
LogP4.01
Rot. Bonds7

About propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate

propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate (PubChem CID 28913596) has the molecular formula C17H17BrO6 and a molecular weight of 397.22 g/mol. Its IUPAC name is propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
PubChem CID28913596
Molecular FormulaC17H17BrO6
Molecular Weight397.22 g/mol
Exact Mass396.02
IUPAC Namepropan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
SMILESCOc1ccc(C=O)c(Br)c1OCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C17H17BrO6/c1-10(2)23-17(20)14-7-5-12(24-14)9-22-16-13(21-3)6-4-11(8-19)15(16)18/h4-8,10H,9H2,1-3H3
InChIKeyMBLZMGHVBMNHCZ-UHFFFAOYSA-N
XLogP4.01
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913606
propan-2-yl 5-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913618
propan-2-yl 5-[(2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19578393
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913563
2-bromo-4-methoxy-3-prop-2-ynoxybenzaldehyde
CID 167723081
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
ethyl 5-[(5-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913576
ethyl 5-[(2-formylphenoxy)methyl]furan-2-carboxylate
CID 28913574
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate (CID 28913596) is propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate is COc1ccc(C=O)c(Br)c1OCc1ccc(C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The InChIKey is MBLZMGHVBMNHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO6/c1-10(2)23-17(20)14-7-5-12(24-14)9-22-16-13(21-3)6-4-11(8-19)15(16)18/h4-8,10H,9H2,1-3H3.
What are the key properties of propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate has a molecular weight of 397.22 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 28913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).