[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol

C15H14BrNO5 — CID 1315933

IUPAC[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
SMILESCOc1cc(CO)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-7,18H,8-9H2,1H3
InChIKeyVFKSSUXZYDBCRB-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.44
Rot. Bonds6

About [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol

[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol (PubChem CID 1315933) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
PubChem CID1315933
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
SMILESCOc1cc(CO)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-7,18H,8-9H2,1H3
InChIKeyVFKSSUXZYDBCRB-UHFFFAOYSA-N
XLogP3.44
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 66534611
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66533102
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66533101
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144300
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537944
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol?
The IUPAC name of [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol (CID 1315933) is [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol.
What is the SMILES notation for [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol?
The canonical SMILES for [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol is COc1cc(CO)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol?
The InChIKey is VFKSSUXZYDBCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-7,18H,8-9H2,1H3.
What are the key properties of [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol?
[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol has a molecular weight of 368.18 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol is sourced from PubChem (CID 1315933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).