(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one

C26H23F2NO4S — CID 162405364

IUPAC(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
SMILESCc1ccc(/C2=C/CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C(F)(F)C(=O)OC2)cc1
InChIInChI=1S/C26H23F2NO4S/c1-18-7-11-20(12-8-18)21-15-16-29(34(31,32)22-13-9-19(2)10-14-22)24-6-4-3-5-23(24)26(27,28)25(30)33-17-21/h3-15H,16-17H2,1-2H3/b21-15+
InChIKeyMOVLCGPIMJTHAJ-RCCKNPSSSA-N
MW483.54 g/mol
LogP5.23
Rot. Bonds3

About (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one

(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one (PubChem CID 162405364) has the molecular formula C26H23F2NO4S and a molecular weight of 483.54 g/mol. Its IUPAC name is (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one.

Molecular Properties

Compound Name(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
PubChem CID162405364
Molecular FormulaC26H23F2NO4S
Molecular Weight483.54 g/mol
Exact Mass483.13
IUPAC Name(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one
SMILESCc1ccc(/C2=C/CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C(F)(F)C(=O)OC2)cc1
InChIInChI=1S/C26H23F2NO4S/c1-18-7-11-20(12-8-18)21-15-16-29(34(31,32)22-13-9-19(2)10-14-22)24-6-4-3-5-23(24)26(27,28)25(30)33-17-21/h3-15H,16-17H2,1-2H3/b21-15+
InChIKeyMOVLCGPIMJTHAJ-RCCKNPSSSA-N
XLogP5.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The IUPAC name of (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one (CID 162405364) is (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one.
What is the SMILES notation for (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The canonical SMILES for (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one is Cc1ccc(/C2=C/CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C(F)(F)C(=O)OC2)cc1.
What is the InChIKey of (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
The InChIKey is MOVLCGPIMJTHAJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H23F2NO4S/c1-18-7-11-20(12-8-18)21-15-16-29(34(31,32)22-13-9-19(2)10-14-22)24-6-4-3-5-23(24)26(27,28)25(30)33-17-21/h3-15H,16-17H2,1-2H3/b21-15+.
What are the key properties of (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one?
(3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one has a molecular weight of 483.54 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8,8-difluoro-4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydro-6,1-benzoxazecin-7-one is sourced from PubChem (CID 162405364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).