methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate

C28H27NO5S — CID 173259407

IUPACmethyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate
SMILESCOC(=O)C(ON=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C)c1ccccc1
InChIInChI=1S/C28H27NO5S/c1-28(2)24(20-15-17-22(18-16-20)35(4,31)32)23(19-11-7-5-8-12-19)26(28)29-34-25(27(30)33-3)21-13-9-6-10-14-21/h5-18,25H,1-4H3
InChIKeyGVAFYSLFFLFHOM-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.33
Rot. Bonds7

About methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate

methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate (PubChem CID 173259407) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate
PubChem CID173259407
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Namemethyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate
SMILESCOC(=O)C(ON=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C)c1ccccc1
InChIInChI=1S/C28H27NO5S/c1-28(2)24(20-15-17-22(18-16-20)35(4,31)32)23(19-11-7-5-8-12-19)26(28)29-34-25(27(30)33-3)21-13-9-6-10-14-21/h5-18,25H,1-4H3
InChIKeyGVAFYSLFFLFHOM-UHFFFAOYSA-N
XLogP5.33
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969779
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
(2R)-2-amino-N-(4-methylsulfonylphenyl)-2-phenylacetamide
CID 61148899
(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate
CID 18969736
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate?
The IUPAC name of methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate (CID 173259407) is methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate.
What is the SMILES notation for methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate?
The canonical SMILES for methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate is COC(=O)C(ON=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate?
The InChIKey is GVAFYSLFFLFHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-28(2)24(20-15-17-22(18-16-20)35(4,31)32)23(19-11-7-5-8-12-19)26(28)29-34-25(27(30)33-3)21-13-9-6-10-14-21/h5-18,25H,1-4H3.
What are the key properties of methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate?
methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate has a molecular weight of 489.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate is sourced from PubChem (CID 173259407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).