methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate

C25H24Br2O6 — CID 67076564

IUPACmethyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(O)c1.COC(=O)c1ccc(Br)c(OCCc2cccc(C)c2)c1
InChIInChI=1S/C17H17BrO3.C8H7BrO3/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(19)20-2)6-7-15(16)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-7,10-11H,8-9H2,1-2H3;2-4,10H,1H3
InChIKeyOPMIICYXYXUYPN-UHFFFAOYSA-N
MW580.27 g/mol
LogP6.11
Rot. Bonds6

About methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate

methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate (PubChem CID 67076564) has the molecular formula C25H24Br2O6 and a molecular weight of 580.27 g/mol. Its IUPAC name is methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate
PubChem CID67076564
Molecular FormulaC25H24Br2O6
Molecular Weight580.27 g/mol
Exact Mass577.99
IUPAC Namemethyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(O)c1.COC(=O)c1ccc(Br)c(OCCc2cccc(C)c2)c1
InChIInChI=1S/C17H17BrO3.C8H7BrO3/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(19)20-2)6-7-15(16)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-7,10-11H,8-9H2,1-2H3;2-4,10H,1H3
InChIKeyOPMIICYXYXUYPN-UHFFFAOYSA-N
XLogP6.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.27
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
CID 118619218
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
CID 102765801
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylidenecyclohexane-1-carboxylate
CID 67170182
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
methyl 2-[2-[4-acetyl-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
CID 58318463

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate?
The IUPAC name of methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate (CID 67076564) is methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate?
The canonical SMILES for methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate is COC(=O)c1ccc(Br)c(O)c1.COC(=O)c1ccc(Br)c(OCCc2cccc(C)c2)c1.
What is the InChIKey of methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate?
The InChIKey is OPMIICYXYXUYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3.C8H7BrO3/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(19)20-2)6-7-15(16)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-7,10-11H,8-9H2,1-2H3;2-4,10H,1H3.
What are the key properties of methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate?
methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate has a molecular weight of 580.27 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate is sourced from PubChem (CID 67076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).