(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H26BrNO6 — CID 6435054

IUPAC(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1cc(C[NH2+]C(C)(C)Cc2ccccc2)c(Br)cc1O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H22BrNO2.C4H4O4/c1-18(2,11-13-7-5-4-6-8-13)20-12-14-9-17(22-3)16(21)10-15(14)19;5-3(6)1-2-4(7)8/h4-10,20-21H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPRKOPWPDYXBUCX-BTJKTKAUSA-N
MW480.36 g/mol
LogP1.63
Rot. Bonds8

About (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435054) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435054
Molecular FormulaC22H26BrNO6
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Name(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1cc(C[NH2+]C(C)(C)Cc2ccccc2)c(Br)cc1O.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H22BrNO2.C4H4O4/c1-18(2,11-13-7-5-4-6-8-13)20-12-14-9-17(22-3)16(21)10-15(14)19;5-3(6)1-2-4(7)8/h4-10,20-21H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPRKOPWPDYXBUCX-BTJKTKAUSA-N
XLogP1.63
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435054) is (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is COc1cc(C[NH2+]C(C)(C)Cc2ccccc2)c(Br)cc1O.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is PRKOPWPDYXBUCX-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H22BrNO2.C4H4O4/c1-18(2,11-13-7-5-4-6-8-13)20-12-14-9-17(22-3)16(21)10-15(14)19;5-3(6)1-2-4(7)8/h4-10,20-21H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 480.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).