(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid

C26H33N3O6 — CID 18318905

IUPAC(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
SMILESCCN1C(=O)N(CC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(CC)CC
InChIInChI=1S/C26H33N3O6/c1-4-26(5-2)24(32)28(25(33)29(26)6-3)15-17(23(30)31)13-20(27-34)16-11-12-19-18-9-7-8-10-21(18)35-22(19)14-16/h11-12,14,17,34H,4-10,13,15H2,1-3H3,(H,30,31)/b27-20-
InChIKeyJYVKJIBDKXMTOW-OOAXWGSJSA-N
MW483.57 g/mol
LogP4.42
Rot. Bonds9

About (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid

(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (PubChem CID 18318905) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
PubChem CID18318905
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
SMILESCCN1C(=O)N(CC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(CC)CC
InChIInChI=1S/C26H33N3O6/c1-4-26(5-2)24(32)28(25(33)29(26)6-3)15-17(23(30)31)13-20(27-34)16-11-12-19-18-9-7-8-10-21(18)35-22(19)14-16/h11-12,14,17,34H,4-10,13,15H2,1-3H3,(H,30,31)/b27-20-
InChIKeyJYVKJIBDKXMTOW-OOAXWGSJSA-N
XLogP4.42
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The IUPAC name of (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (CID 18318905) is (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid.
What is the SMILES notation for (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The canonical SMILES for (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid is CCN1C(=O)N(CC(C/C(=N/O)c2ccc3c4c(oc3c2)CCCC4)C(=O)O)C(=O)C1(CC)CC.
What is the InChIKey of (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The InChIKey is JYVKJIBDKXMTOW-OOAXWGSJSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-4-26(5-2)24(32)28(25(33)29(26)6-3)15-17(23(30)31)13-20(27-34)16-11-12-19-18-9-7-8-10-21(18)35-22(19)14-16/h11-12,14,17,34H,4-10,13,15H2,1-3H3,(H,30,31)/b27-20-.
What are the key properties of (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
(4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid has a molecular weight of 483.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)-2-[(3,4,4-triethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 18318905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).