1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H28FN3O6 — CID 90446916

IUPAC1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(C)c(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C29H28FN3O6/c1-18-16-25(37-2)26(38-3)17-23(18)24(12-15-31-36)39-22-10-8-21(9-11-22)33-28(35)29(13-14-29)27(34)32-20-6-4-19(30)5-7-20/h4-12,15-17,36H,13-14H2,1-3H3,(H,32,34)(H,33,35)/b24-12+,31-15+
InChIKeyHPGWNWCKQZRXOI-NUXAVPRFSA-N
MW533.56 g/mol
LogP5.39
Rot. Bonds10

About 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90446916) has the molecular formula C29H28FN3O6 and a molecular weight of 533.56 g/mol. Its IUPAC name is 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90446916
Molecular FormulaC29H28FN3O6
Molecular Weight533.56 g/mol
Exact Mass533.20
IUPAC Name1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(C)c(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C29H28FN3O6/c1-18-16-25(37-2)26(38-3)17-23(18)24(12-15-31-36)39-22-10-8-21(9-11-22)33-28(35)29(13-14-29)27(34)32-20-6-4-19(30)5-7-20/h4-12,15-17,36H,13-14H2,1-3H3,(H,32,34)(H,33,35)/b24-12+,31-15+
InChIKeyHPGWNWCKQZRXOI-NUXAVPRFSA-N
XLogP5.39
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90446916) is 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc(C)c(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1OC.
What is the InChIKey of 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is HPGWNWCKQZRXOI-NUXAVPRFSA-N. The full InChI is InChI=1S/C29H28FN3O6/c1-18-16-25(37-2)26(38-3)17-23(18)24(12-15-31-36)39-22-10-8-21(9-11-22)33-28(35)29(13-14-29)27(34)32-20-6-4-19(30)5-7-20/h4-12,15-17,36H,13-14H2,1-3H3,(H,32,34)(H,33,35)/b24-12+,31-15+.
What are the key properties of 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 533.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90446916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).