2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione

C19H21NO5 — CID 20802545

IUPAC2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C19H21NO5/c1-3-4-10-20-17-11(2)12(8-9-15(17)25-19(20)24)18(23)16-13(21)6-5-7-14(16)22/h8-9,23H,3-7,10H2,1-2H3
InChIKeyIRZBGZIXHQEJHY-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.29
Rot. Bonds4

About 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione

2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 20802545) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID20802545
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C19H21NO5/c1-3-4-10-20-17-11(2)12(8-9-15(17)25-19(20)24)18(23)16-13(21)6-5-7-14(16)22/h8-9,23H,3-7,10H2,1-2H3
InChIKeyIRZBGZIXHQEJHY-UHFFFAOYSA-N
XLogP3.29
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (CID 20802545) is 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is CCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21.
What is the InChIKey of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is IRZBGZIXHQEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-3-4-10-20-17-11(2)12(8-9-15(17)25-19(20)24)18(23)16-13(21)6-5-7-14(16)22/h8-9,23H,3-7,10H2,1-2H3.
What are the key properties of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 20802545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).