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

C30H36N2O6 — CID 135876160

IUPAC6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
SMILESCC1(C)CC(=O)c2c(CC/C(O)=C3/C(=O)CC(c4ccccc4)C/C3=N\CCCCCC(=O)O)noc2C1
InChIInChI=1S/C30H36N2O6/c1-30(2)17-25(35)29-21(32-38-26(29)18-30)12-13-23(33)28-22(31-14-8-4-7-11-27(36)37)15-20(16-24(28)34)19-9-5-3-6-10-19/h3,5-6,9-10,20,33H,4,7-8,11-18H2,1-2H3,(H,36,37)/b28-23-,31-22+
InChIKeyGDVKNAFAMWZBAH-STTZNPNXSA-N
MW520.63 g/mol
LogP5.81
Rot. Bonds10

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

6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid (PubChem CID 135876160) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
PubChem CID135876160
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
SMILESCC1(C)CC(=O)c2c(CC/C(O)=C3/C(=O)CC(c4ccccc4)C/C3=N\CCCCCC(=O)O)noc2C1
InChIInChI=1S/C30H36N2O6/c1-30(2)17-25(35)29-21(32-38-26(29)18-30)12-13-23(33)28-22(31-14-8-4-7-11-27(36)37)15-20(16-24(28)34)19-9-5-3-6-10-19/h3,5-6,9-10,20,33H,4,7-8,11-18H2,1-2H3,(H,36,37)/b28-23-,31-22+
InChIKeyGDVKNAFAMWZBAH-STTZNPNXSA-N
XLogP5.81
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid?
The IUPAC name of 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid (CID 135876160) is 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid is CC1(C)CC(=O)c2c(CC/C(O)=C3/C(=O)CC(c4ccccc4)C/C3=N\CCCCCC(=O)O)noc2C1.
What is the InChIKey of 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid?
The InChIKey is GDVKNAFAMWZBAH-STTZNPNXSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-30(2)17-25(35)29-21(32-38-26(29)18-30)12-13-23(33)28-22(31-14-8-4-7-11-27(36)37)15-20(16-24(28)34)19-9-5-3-6-10-19/h3,5-6,9-10,20,33H,4,7-8,11-18H2,1-2H3,(H,36,37)/b28-23-,31-22+.
What are the key properties of 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid?
6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid is sourced from PubChem (CID 135876160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).