[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

C25H31FN2O5S — CID 146453846

IUPAC[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(CCCC(C)(C)C)oc3c2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17-7-10-20(11-8-17)34(29,30)33-24(27)18(15-26)16-31-19-9-12-21-22(14-19)32-23(28-21)6-5-13-25(2,3)4/h7-12,14-15,24H,5-6,13,16,27H2,1-4H3/b18-15+
InChIKeyQOSYFSCXDJSOLP-OBGWFSINSA-N
MW490.60 g/mol
LogP5.43
Rot. Bonds10

About [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146453846) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146453846
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(CCCC(C)(C)C)oc3c2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17-7-10-20(11-8-17)34(29,30)33-24(27)18(15-26)16-31-19-9-12-21-22(14-19)32-23(28-21)6-5-13-25(2,3)4/h7-12,14-15,24H,5-6,13,16,27H2,1-4H3/b18-15+
InChIKeyQOSYFSCXDJSOLP-OBGWFSINSA-N
XLogP5.43
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (CID 146453846) is [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(CCCC(C)(C)C)oc3c2)cc1.
What is the InChIKey of [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is QOSYFSCXDJSOLP-OBGWFSINSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-17-7-10-20(11-8-17)34(29,30)33-24(27)18(15-26)16-31-19-9-12-21-22(14-19)32-23(28-21)6-5-13-25(2,3)4/h7-12,14-15,24H,5-6,13,16,27H2,1-4H3/b18-15+.
What are the key properties of [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
[(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 490.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-2-[[2-(4,4-dimethylpentyl)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).