1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H38F2N4O7 — CID 90435495

IUPAC1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c(C)cc1OCCCN1CCOCC1
InChIInChI=1S/C35H38F2N4O7/c1-23-20-32(47-17-3-14-41-15-18-46-19-16-41)31(45-2)22-27(23)29(10-13-38-44)48-30-9-8-26(21-28(30)37)40-34(43)35(11-12-35)33(42)39-25-6-4-24(36)5-7-25/h4-10,13,20-22,44H,3,11-12,14-19H2,1-2H3,(H,39,42)(H,40,43)/b29-10+,38-13+
InChIKeyVFDUXNXVQPUXLX-WLCUDDFVSA-N
MW664.71 g/mol
LogP5.62
Rot. Bonds14

About 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90435495) has the molecular formula C35H38F2N4O7 and a molecular weight of 664.71 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90435495
Molecular FormulaC35H38F2N4O7
Molecular Weight664.71 g/mol
Exact Mass664.27
IUPAC Name1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c(C)cc1OCCCN1CCOCC1
InChIInChI=1S/C35H38F2N4O7/c1-23-20-32(47-17-3-14-41-15-18-46-19-16-41)31(45-2)22-27(23)29(10-13-38-44)48-30-9-8-26(21-28(30)37)40-34(43)35(11-12-35)33(42)39-25-6-4-24(36)5-7-25/h4-10,13,20-22,44H,3,11-12,14-19H2,1-2H3,(H,39,42)(H,40,43)/b29-10+,38-13+
InChIKeyVFDUXNXVQPUXLX-WLCUDDFVSA-N
XLogP5.62
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90435495) is 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc(/C(=C\C=N\O)Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c(C)cc1OCCCN1CCOCC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is VFDUXNXVQPUXLX-WLCUDDFVSA-N. The full InChI is InChI=1S/C35H38F2N4O7/c1-23-20-32(47-17-3-14-41-15-18-46-19-16-41)31(45-2)22-27(23)29(10-13-38-44)48-30-9-8-26(21-28(30)37)40-34(43)35(11-12-35)33(42)39-25-6-4-24(36)5-7-25/h4-10,13,20-22,44H,3,11-12,14-19H2,1-2H3,(H,39,42)(H,40,43)/b29-10+,38-13+.
What are the key properties of 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 664.71 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[(E,3E)-3-hydroxyimino-1-[5-methoxy-2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]prop-1-enoxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90435495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).