4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate

C17H16BrO5- — CID 3252581

IUPAC4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate
SMILESCCOc1cc(CO)cc(Br)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H17BrO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-3-5-13(6-4-11)17(20)21/h3-8,19H,2,9-10H2,1H3,(H,20,21)/p-1
InChIKeyIVQNZRSYVDQQKS-UHFFFAOYSA-M
MW380.21 g/mol
LogP2.28
Rot. Bonds7

About 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate

4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate (PubChem CID 3252581) has the molecular formula C17H16BrO5- and a molecular weight of 380.21 g/mol. Its IUPAC name is 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate
PubChem CID3252581
Molecular FormulaC17H16BrO5-
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate
SMILESCCOc1cc(CO)cc(Br)c1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H17BrO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-3-5-13(6-4-11)17(20)21/h3-8,19H,2,9-10H2,1H3,(H,20,21)/p-1
InChIKeyIVQNZRSYVDQQKS-UHFFFAOYSA-M
XLogP2.28
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methanol
CID 45371652
4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
CID 114472815

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate (CID 3252581) is 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate is CCOc1cc(CO)cc(Br)c1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate?
The InChIKey is IVQNZRSYVDQQKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BrO5/c1-2-22-15-8-12(9-19)7-14(18)16(15)23-10-11-3-5-13(6-4-11)17(20)21/h3-8,19H,2,9-10H2,1H3,(H,20,21)/p-1.
What are the key properties of 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate?
4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate has a molecular weight of 380.21 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 3252581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).