4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol

C17H14N2O6S — CID 135556563

IUPAC4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C17H14N2O6S/c1-2-26(23,24)12-5-7-16-13(10-12)18-17(25-16)8-4-11-3-6-15(20)14(9-11)19(21)22/h3-10,20H,2H2,1H3/b8-4+
InChIKeyPPMMAFJEFCVLTN-XBXARRHUSA-N
MW374.37 g/mol
LogP3.41
Rot. Bonds5

About 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol

4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol (PubChem CID 135556563) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
PubChem CID135556563
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
SMILESCCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C17H14N2O6S/c1-2-26(23,24)12-5-7-16-13(10-12)18-17(25-16)8-4-11-3-6-15(20)14(9-11)19(21)22/h3-10,20H,2H2,1H3/b8-4+
InChIKeyPPMMAFJEFCVLTN-XBXARRHUSA-N
XLogP3.41
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9447030
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
N-methyl-2-nitro-4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 22829716
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol (CID 135556563) is 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol is CCS(=O)(=O)c1ccc2oc(/C=C/c3ccc(O)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol?
The InChIKey is PPMMAFJEFCVLTN-XBXARRHUSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-2-26(23,24)12-5-7-16-13(10-12)18-17(25-16)8-4-11-3-6-15(20)14(9-11)19(21)22/h3-10,20H,2H2,1H3/b8-4+.
What are the key properties of 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol?
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol has a molecular weight of 374.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol is sourced from PubChem (CID 135556563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).