3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol

C26H24Br2N2O3 — CID 137157524

IUPAC3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1O
InChIInChI=1S/C26H24Br2N2O3/c1-4-15(3)16-9-10-22-21(12-16)30-26(33-22)17-7-6-8-18(11-17)29-14-19-24(28)20(27)13-23(25(19)31)32-5-2/h6-15,31H,4-5H2,1-3H3/b29-14+/t15-/m0/s1
InChIKeyQQTSVPVDJUOZIW-XOUCVQQTSA-N
MW572.30 g/mol
LogP8.39
Rot. Bonds7

About 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol

3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol (PubChem CID 137157524) has the molecular formula C26H24Br2N2O3 and a molecular weight of 572.30 g/mol. Its IUPAC name is 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol
PubChem CID137157524
Molecular FormulaC26H24Br2N2O3
Molecular Weight572.30 g/mol
Exact Mass570.02
IUPAC Name3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1O
InChIInChI=1S/C26H24Br2N2O3/c1-4-15(3)16-9-10-22-21(12-16)30-26(33-22)17-7-6-8-18(11-17)29-14-19-24(28)20(27)13-23(25(19)31)32-5-2/h6-15,31H,4-5H2,1-3H3/b29-14+/t15-/m0/s1
InChIKeyQQTSVPVDJUOZIW-XOUCVQQTSA-N
XLogP8.39
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.30
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3097141
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387
2-bromo-6-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129386
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 4588794
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]prop-2-enamide
CID 27235881
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol (CID 137157524) is 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol is CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1O.
What is the InChIKey of 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol?
The InChIKey is QQTSVPVDJUOZIW-XOUCVQQTSA-N. The full InChI is InChI=1S/C26H24Br2N2O3/c1-4-15(3)16-9-10-22-21(12-16)30-26(33-22)17-7-6-8-18(11-17)29-14-19-24(28)20(27)13-23(25(19)31)32-5-2/h6-15,31H,4-5H2,1-3H3/b29-14+/t15-/m0/s1.
What are the key properties of 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol?
3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol has a molecular weight of 572.30 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 137157524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).