1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione

C18H15NO3 — CID 90363778

IUPAC1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1
InChIInChI=1S/C18H15NO3/c1-12-2-4-13(5-3-12)16(20)7-8-17(21)14-6-9-18-15(10-14)19-11-22-18/h2-6,9-11H,7-8H2,1H3
InChIKeyVTIFRDNXZGDAEH-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.98
Rot. Bonds5

About 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione

1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 90363778) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
PubChem CID90363778
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1
InChIInChI=1S/C18H15NO3/c1-12-2-4-13(5-3-12)16(20)7-8-17(21)14-6-9-18-15(10-14)19-11-22-18/h2-6,9-11H,7-8H2,1H3
InChIKeyVTIFRDNXZGDAEH-UHFFFAOYSA-N
XLogP3.98
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785
1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
CID 144689456
1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363784
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
N-butyl-N-methyl-1,3-benzoxazole-5-carboxamide
CID 110388156
(hydroxyamino)methyl 1,3-benzoxazole-5-carboxylate
CID 10130491
N-(2-chloro-4,6-dimethylphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388196
2-[4-(chloromethyl)phenyl]ethyl 1,3-benzoxazole-5-carboxylate
CID 127257658
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
CID 116915763
methyl 4-(1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110399443
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione (CID 90363778) is 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3ocnc3c2)cc1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is VTIFRDNXZGDAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-2-4-13(5-3-12)16(20)7-8-17(21)14-6-9-18-15(10-14)19-11-22-18/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione?
1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 293.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 90363778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).