1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one

C19H18N4O — CID 118975095

IUPAC1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one
SMILESCC1(c2ccc(CCC(=O)c3ccc(C4(C)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C19H18N4O/c1-18(20-21-18)15-8-3-13(4-9-15)5-12-17(24)14-6-10-16(11-7-14)19(2)22-23-19/h3-4,6-11H,5,12H2,1-2H3
InChIKeyVPLHUVYNSJRMGT-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.78
Rot. Bonds6

About 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one

1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one (PubChem CID 118975095) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one
PubChem CID118975095
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one
SMILESCC1(c2ccc(CCC(=O)c3ccc(C4(C)N=N4)cc3)cc2)N=N1
InChIInChI=1S/C19H18N4O/c1-18(20-21-18)15-8-3-13(4-9-15)5-12-17(24)14-6-10-16(11-7-14)19(2)22-23-19/h3-4,6-11H,5,12H2,1-2H3
InChIKeyVPLHUVYNSJRMGT-UHFFFAOYSA-N
XLogP4.78
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
1-[4-(2-aminoethyl)phenyl]-3-thiophen-3-ylpropan-1-one
CID 116577708
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
CID 159038478
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one?
The IUPAC name of 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one (CID 118975095) is 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one.
What is the SMILES notation for 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one?
The canonical SMILES for 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one is CC1(c2ccc(CCC(=O)c3ccc(C4(C)N=N4)cc3)cc2)N=N1.
What is the InChIKey of 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one?
The InChIKey is VPLHUVYNSJRMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-18(20-21-18)15-8-3-13(4-9-15)5-12-17(24)14-6-10-16(11-7-14)19(2)22-23-19/h3-4,6-11H,5,12H2,1-2H3.
What are the key properties of 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one?
1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one has a molecular weight of 318.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3-methyldiazirin-3-yl)phenyl]propan-1-one is sourced from PubChem (CID 118975095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).