1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H28FN3O5 — CID 129154785

IUPAC1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H28FN3O5/c1-5-24(22-16-25(36-3)26(37-4)17-23(22)31-2)38-21-12-10-20(11-13-21)33-28(35)29(14-15-29)27(34)32-19-8-6-18(30)7-9-19/h5-13,16-17H,2,14-15H2,1,3-4H3,(H,32,34)(H,33,35)/b24-5+
InChIKeyGVYUMHHNTXREAQ-ZXKDJJQISA-N
MW517.56 g/mol
LogP5.97
Rot. Bonds10

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

1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 129154785) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID129154785
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H28FN3O5/c1-5-24(22-16-25(36-3)26(37-4)17-23(22)31-2)38-21-12-10-20(11-13-21)33-28(35)29(14-15-29)27(34)32-19-8-6-18(30)7-9-19/h5-13,16-17H,2,14-15H2,1,3-4H3,(H,32,34)(H,33,35)/b24-5+
InChIKeyGVYUMHHNTXREAQ-ZXKDJJQISA-N
XLogP5.97
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 129154785) is 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is GVYUMHHNTXREAQ-ZXKDJJQISA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-5-24(22-16-25(36-3)26(37-4)17-23(22)31-2)38-21-12-10-20(11-13-21)33-28(35)29(14-15-29)27(34)32-19-8-6-18(30)7-9-19/h5-13,16-17H,2,14-15H2,1,3-4H3,(H,32,34)(H,33,35)/b24-5+.
What are the key properties of 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 517.56 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 129154785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).