1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol

C24H15F3N2O3S — CID 137304056

IUPAC1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C24H15F3N2O3S/c25-24(26,27)16-10-12-23(20(13-16)29(31)32)33-22-8-4-3-7-19(22)28-14-18-17-6-2-1-5-15(17)9-11-21(18)30/h1-14,30H/b28-14+
InChIKeySMXRZQREXVOPGS-CCVNUDIWSA-N
MW468.46 g/mol
LogP7.37
Rot. Bonds5

About 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol

1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol (PubChem CID 137304056) has the molecular formula C24H15F3N2O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol
PubChem CID137304056
Molecular FormulaC24H15F3N2O3S
Molecular Weight468.46 g/mol
Exact Mass468.08
IUPAC Name1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C24H15F3N2O3S/c25-24(26,27)16-10-12-23(20(13-16)29(31)32)33-22-8-4-3-7-19(22)28-14-18-17-6-2-1-5-15(17)9-11-21(18)30/h1-14,30H/b28-14+
InChIKeySMXRZQREXVOPGS-CCVNUDIWSA-N
XLogP7.37
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol (CID 137304056) is 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol?
The InChIKey is SMXRZQREXVOPGS-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H15F3N2O3S/c25-24(26,27)16-10-12-23(20(13-16)29(31)32)33-22-8-4-3-7-19(22)28-14-18-17-6-2-1-5-15(17)9-11-21(18)30/h1-14,30H/b28-14+.
What are the key properties of 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol?
1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol has a molecular weight of 468.46 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 137304056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).