4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol

C19H14BrNO5 — CID 66808576

IUPAC4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol
SMILESO=[N+]([O-])c1cc(OCc2cccc(Br)c2)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C19H14BrNO5/c20-14-3-1-2-13(10-14)12-25-17-8-9-19(18(11-17)21(23)24)26-16-6-4-15(22)5-7-16/h1-11,22H,12H2
InChIKeyXVNKARHNNJGKHT-UHFFFAOYSA-N
MW416.23 g/mol
LogP5.43
Rot. Bonds6

About 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol

4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol (PubChem CID 66808576) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol.

Molecular Properties

Compound Name4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol
PubChem CID66808576
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol
SMILESO=[N+]([O-])c1cc(OCc2cccc(Br)c2)ccc1Oc1ccc(O)cc1
InChIInChI=1S/C19H14BrNO5/c20-14-3-1-2-13(10-14)12-25-17-8-9-19(18(11-17)21(23)24)26-16-6-4-15(22)5-7-16/h1-11,22H,12H2
InChIKeyXVNKARHNNJGKHT-UHFFFAOYSA-N
XLogP5.43
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.43
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

4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
4-(2-amino-4-phenylmethoxyphenoxy)phenol;1-chloro-2-nitro-4-phenylmethoxybenzene
CID 161337869
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
2-[(3-bromophenyl)methoxy]-6-chloro-3-nitropyridine
CID 82823985

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol?
The IUPAC name of 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol (CID 66808576) is 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol.
What is the SMILES notation for 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol?
The canonical SMILES for 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol is O=[N+]([O-])c1cc(OCc2cccc(Br)c2)ccc1Oc1ccc(O)cc1.
What is the InChIKey of 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol?
The InChIKey is XVNKARHNNJGKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO5/c20-14-3-1-2-13(10-14)12-25-17-8-9-19(18(11-17)21(23)24)26-16-6-4-15(22)5-7-16/h1-11,22H,12H2.
What are the key properties of 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol?
4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol has a molecular weight of 416.23 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromophenyl)methoxy]-2-nitrophenoxy]phenol is sourced from PubChem (CID 66808576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).