2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione

C18H17NO5 — CID 20802539

IUPAC2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione
SMILESC=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C18H17NO5/c1-3-9-19-16-10(2)11(7-8-14(16)24-18(19)23)17(22)15-12(20)5-4-6-13(15)21/h3,7-8,22H,1,4-6,9H2,2H3
InChIKeyVHSAKVSVOUXADM-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.68
Rot. Bonds3

About 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione

2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione (PubChem CID 20802539) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione
PubChem CID20802539
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione
SMILESC=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C18H17NO5/c1-3-9-19-16-10(2)11(7-8-14(16)24-18(19)23)17(22)15-12(20)5-4-6-13(15)21/h3,7-8,22H,1,4-6,9H2,2H3
InChIKeyVHSAKVSVOUXADM-UHFFFAOYSA-N
XLogP2.68
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione (CID 20802539) is 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione is C=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21.
What is the InChIKey of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione?
The InChIKey is VHSAKVSVOUXADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-9-19-16-10(2)11(7-8-14(16)24-18(19)23)17(22)15-12(20)5-4-6-13(15)21/h3,7-8,22H,1,4-6,9H2,2H3.
What are the key properties of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione?
2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione has a molecular weight of 327.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 20802539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).