2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

C24H23ClN2O4 — CID 4010929

IUPAC2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
SMILESCCC(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C24H23ClN2O4/c1-3-15(2)17-8-9-23(28)21(13-17)26-14-19-11-16(12-22(24(19)29)27(30)31)10-18-6-4-5-7-20(18)25/h4-9,11-15,28-29H,3,10H2,1-2H3/b26-14+
InChIKeyQSXNZZVTGFETRU-VULFUBBASA-N
MW438.91 g/mol
LogP6.51
Rot. Bonds7

About 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (PubChem CID 4010929) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
PubChem CID4010929
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
SMILESCCC(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C24H23ClN2O4/c1-3-15(2)17-8-9-23(28)21(13-17)26-14-19-11-16(12-22(24(19)29)27(30)31)10-18-6-4-5-7-20(18)25/h4-9,11-15,28-29H,3,10H2,1-2H3/b26-14+
InChIKeyQSXNZZVTGFETRU-VULFUBBASA-N
XLogP6.51
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
4-benzyl-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenol
CID 3923756
2-[3-chloro-4-[[5-[(2-chlorophenyl)methyl]-2-hydroxy-3-nitrophenyl]methylideneamino]phenyl]isoindole-1,3-dione
CID 3479097
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-[(2-chlorophenyl)methyl]-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 3513482
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
CID 40517360
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?
The IUPAC name of 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (CID 4010929) is 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.
What is the SMILES notation for 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?
The canonical SMILES for 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol is CCC(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?
The InChIKey is QSXNZZVTGFETRU-VULFUBBASA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-3-15(2)17-8-9-23(28)21(13-17)26-14-19-11-16(12-22(24(19)29)27(30)31)10-18-6-4-5-7-20(18)25/h4-9,11-15,28-29H,3,10H2,1-2H3/b26-14+.
What are the key properties of 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?
2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol has a molecular weight of 438.91 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol is sourced from PubChem (CID 4010929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).