2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid

C20H24N2O6 — CID 135539928

IUPAC2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid
SMILESCC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\CC(=O)O)noc2C1
InChIInChI=1S/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)6-7-14(24)18-11(21-10-17(26)27)4-3-5-13(18)23/h24H,3-10H2,1-2H3,(H,26,27)/b18-14?,21-11+
InChIKeySOXAQAXGIVPZFS-CIHOFFMRSA-N
MW388.42 g/mol
LogP2.85
Rot. Bonds5

About 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid

2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid (PubChem CID 135539928) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid
PubChem CID135539928
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid
SMILESCC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\CC(=O)O)noc2C1
InChIInChI=1S/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)6-7-14(24)18-11(21-10-17(26)27)4-3-5-13(18)23/h24H,3-10H2,1-2H3,(H,26,27)/b18-14?,21-11+
InChIKeySOXAQAXGIVPZFS-CIHOFFMRSA-N
XLogP2.85
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid (CID 135539928) is 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid is CC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\CC(=O)O)noc2C1.
What is the InChIKey of 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid?
The InChIKey is SOXAQAXGIVPZFS-CIHOFFMRSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)6-7-14(24)18-11(21-10-17(26)27)4-3-5-13(18)23/h24H,3-10H2,1-2H3,(H,26,27)/b18-14?,21-11+.
What are the key properties of 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid?
2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid is sourced from PubChem (CID 135539928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).