2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol

C30H36BBrN2O6 — CID 159954557

IUPAC2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol
SMILESCC(C)c1cccc(Br)c1O.COc1cc(-c2cccc(C(C)C)c2O)ccn1.COc1cc(B(O)O)ccn1
InChIInChI=1S/C15H17NO2.C9H11BrO.C6H8BNO3/c1-10(2)12-5-4-6-13(15(12)17)11-7-8-16-14(9-11)18-3;1-6(2)7-4-3-5-8(10)9(7)11;1-11-6-4-5(7(9)10)2-3-8-6/h4-10,17H,1-3H3;3-6,11H,1-2H3;2-4,9-10H,1H3
InChIKeyOCNVOCJUQJOVAW-UHFFFAOYSA-N
MW611.34 g/mol
LogP5.63
Rot. Bonds6

About 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol

2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol (PubChem CID 159954557) has the molecular formula C30H36BBrN2O6 and a molecular weight of 611.34 g/mol. Its IUPAC name is 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol
PubChem CID159954557
Molecular FormulaC30H36BBrN2O6
Molecular Weight611.34 g/mol
Exact Mass610.18
IUPAC Name2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol
SMILESCC(C)c1cccc(Br)c1O.COc1cc(-c2cccc(C(C)C)c2O)ccn1.COc1cc(B(O)O)ccn1
InChIInChI=1S/C15H17NO2.C9H11BrO.C6H8BNO3/c1-10(2)12-5-4-6-13(15(12)17)11-7-8-16-14(9-11)18-3;1-6(2)7-4-3-5-8(10)9(7)11;1-11-6-4-5(7(9)10)2-3-8-6/h4-10,17H,1-3H3;3-6,11H,1-2H3;2-4,9-10H,1H3
InChIKeyOCNVOCJUQJOVAW-UHFFFAOYSA-N
XLogP5.63
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.34
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(5-Bromo-2-methoxy-3-pyridyl)-2-(2,6-dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)butan-2-ol
CID 155924629
2-[(3-Bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol
CID 160832967
3-Bromo-4-[3-bromo-5-(2-methoxyphenyl)-4-pyridinyl]-5-(2-methoxyphenyl)pyridine
CID 57342780
11,23-Dibromo-26,28-dipyridin-2-yloxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 134864370
Bis(4-methoxy-1-oxidopyridin-1-ium);tris(propan-2-one);5,11,17,23-tetrabromo-2,8,14,20-tetraethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 139203602
6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol
CID 147395086
2-[(2-Methoxy-6-pyridin-4-ylphenyl)methyl]-3-pyridin-4-ylphenol
CID 156487804
2-[(2-Methoxy-6-pyridin-3-ylphenyl)methyl]-3-pyridin-3-ylphenol
CID 156487945
4-Bromo-2-(3-chloro-4-pyridinyl)phenol;4-(5-bromo-2-methoxyphenyl)-3-chloropyridine
CID 157285790
Ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid
CID 157466625
3-Bromo-5-(3-methoxyphenyl)pyridine;[5-(3-methoxyphenyl)-2-pyridinyl]boronic acid;hydrochloride
CID 157976011
(5-Bromo-2-methoxyphenyl)boronic acid;4-(5-bromo-2-methoxyphenyl)-3-chloropyridine;3-chloro-4-iodopyridine
CID 157990787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol?
The IUPAC name of 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol (CID 159954557) is 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol.
What is the SMILES notation for 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol?
The canonical SMILES for 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol is CC(C)c1cccc(Br)c1O.COc1cc(-c2cccc(C(C)C)c2O)ccn1.COc1cc(B(O)O)ccn1.
What is the InChIKey of 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol?
The InChIKey is OCNVOCJUQJOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2.C9H11BrO.C6H8BNO3/c1-10(2)12-5-4-6-13(15(12)17)11-7-8-16-14(9-11)18-3;1-6(2)7-4-3-5-8(10)9(7)11;1-11-6-4-5(7(9)10)2-3-8-6/h4-10,17H,1-3H3;3-6,11H,1-2H3;2-4,9-10H,1H3.
What are the key properties of 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol?
2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol has a molecular weight of 611.34 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-propan-2-ylphenol;(2-methoxy-4-pyridinyl)boronic acid;2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenol is sourced from PubChem (CID 159954557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).