4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid

C27H24F3NO7S — CID 164755679

IUPAC4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(=O)c2ccc(OCC3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C27H24F3NO7S/c28-27(29,30)39(35,36)38-31-24(18-10-12-19(13-11-18)26(33)34)25(32)22-14-15-23(21-9-5-4-8-20(21)22)37-16-17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,33,34)/b31-24+
InChIKeyURWSXRDNZNKZRA-QFMPWRQOSA-N
MW563.55 g/mol
LogP5.95
Rot. Bonds9

About 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid

4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid (PubChem CID 164755679) has the molecular formula C27H24F3NO7S and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
PubChem CID164755679
Molecular FormulaC27H24F3NO7S
Molecular Weight563.55 g/mol
Exact Mass563.12
IUPAC Name4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(=O)c2ccc(OCC3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C27H24F3NO7S/c28-27(29,30)39(35,36)38-31-24(18-10-12-19(13-11-18)26(33)34)25(32)22-14-15-23(21-9-5-4-8-20(21)22)37-16-17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,33,34)/b31-24+
InChIKeyURWSXRDNZNKZRA-QFMPWRQOSA-N
XLogP5.95
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
CID 164755680
benzoic acid;methoxymethylcyclohexane
CID 175415905
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
1-[4-(cyclohexylmethoxy)phenyl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 139807213
2-[2-(cyclohexylmethoxy)phenyl]acetic acid
CID 11974933
6-(cyclopentylmethoxy)pyridine-3-carboxylic acid
CID 66324302
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
4-[[[2-(cyclopropylmethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165490
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid (CID 164755679) is 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid is O=C(O)c1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(=O)c2ccc(OCC3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid?
The InChIKey is URWSXRDNZNKZRA-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H24F3NO7S/c28-27(29,30)39(35,36)38-31-24(18-10-12-19(13-11-18)26(33)34)25(32)22-14-15-23(21-9-5-4-8-20(21)22)37-16-17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7,16H2,(H,33,34)/b31-24+.
What are the key properties of 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid?
4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid has a molecular weight of 563.55 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid is sourced from PubChem (CID 164755679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).