methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate

C24H27BrO6 — CID 160874727

IUPACmethyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
SMILESC=C(C)Cc1cc(C(=O)OC)cc(Br)c1O.C=C(C)Cc1cc(C(=O)OC)ccc1O
InChIInChI=1S/C12H13BrO3.C12H14O3/c1-7(2)4-8-5-9(12(15)16-3)6-10(13)11(8)14;1-8(2)6-10-7-9(12(14)15-3)4-5-11(10)13/h5-6,14H,1,4H2,2-3H3;4-5,7,13H,1,6H2,2-3H3
InChIKeySMFUPRVWSDLAKZ-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.36
Rot. Bonds6

About methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate

methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate (PubChem CID 160874727) has the molecular formula C24H27BrO6 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
PubChem CID160874727
Molecular FormulaC24H27BrO6
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Namemethyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
SMILESC=C(C)Cc1cc(C(=O)OC)cc(Br)c1O.C=C(C)Cc1cc(C(=O)OC)ccc1O
InChIInChI=1S/C12H13BrO3.C12H14O3/c1-7(2)4-8-5-9(12(15)16-3)6-10(13)11(8)14;1-8(2)6-10-7-9(12(14)15-3)4-5-11(10)13/h5-6,14H,1,4H2,2-3H3;4-5,7,13H,1,6H2,2-3H3
InChIKeySMFUPRVWSDLAKZ-UHFFFAOYSA-N
XLogP5.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone
CID 139631724
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
[2-hydroxy-5-methoxycarbonyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium
CID 101359317

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate?
The IUPAC name of methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate (CID 160874727) is methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate is C=C(C)Cc1cc(C(=O)OC)cc(Br)c1O.C=C(C)Cc1cc(C(=O)OC)ccc1O.
What is the InChIKey of methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate?
The InChIKey is SMFUPRVWSDLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3.C12H14O3/c1-7(2)4-8-5-9(12(15)16-3)6-10(13)11(8)14;1-8(2)6-10-7-9(12(14)15-3)4-5-11(10)13/h5-6,14H,1,4H2,2-3H3;4-5,7,13H,1,6H2,2-3H3.
What are the key properties of methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate?
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate has a molecular weight of 491.38 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate is sourced from PubChem (CID 160874727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).