1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione

C22H20N2O4S — CID 164665473

IUPAC1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione
SMILESCCCc1ccc(C#CC(=O)CC(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-3-4-17-7-9-18(10-8-17)11-12-19(25)15-21(26)22(24-23)29(27,28)20-13-5-16(2)6-14-20/h5-10,13-14H,3-4,15H2,1-2H3
InChIKeyZMZFALILKSYMLL-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.93
Rot. Bonds6

About 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione

1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione (PubChem CID 164665473) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione.

Molecular Properties

Compound Name1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione
PubChem CID164665473
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione
SMILESCCCc1ccc(C#CC(=O)CC(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-3-4-17-7-9-18(10-8-17)11-12-19(25)15-21(26)22(24-23)29(27,28)20-13-5-16(2)6-14-20/h5-10,13-14H,3-4,15H2,1-2H3
InChIKeyZMZFALILKSYMLL-UHFFFAOYSA-N
XLogP2.93
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
CID 138963364
3-[(4-methylphenyl)sulfonylamino]-N-(4-propylphenyl)propanamide
CID 9294290
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 86748682
1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
CID 23437501
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-(3-chlorophenyl)-2-diazo-2-(4-methylphenyl)sulfonylethanone
CID 54288059

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione?
The IUPAC name of 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione (CID 164665473) is 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione.
What is the SMILES notation for 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione?
The canonical SMILES for 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione is CCCc1ccc(C#CC(=O)CC(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione?
The InChIKey is ZMZFALILKSYMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-3-4-17-7-9-18(10-8-17)11-12-19(25)15-21(26)22(24-23)29(27,28)20-13-5-16(2)6-14-20/h5-10,13-14H,3-4,15H2,1-2H3.
What are the key properties of 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione?
1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione has a molecular weight of 408.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(4-methylphenyl)sulfonyl-6-(4-propylphenyl)hex-5-yne-2,4-dione is sourced from PubChem (CID 164665473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).