1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C38H45F2N3O6 — CID 123339721

IUPAC1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCCC=C(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OC)c(OCCCCCC(N)=O)cc1C
InChIInChI=1S/C38H45F2N3O6/c1-4-5-6-8-11-31(29-24-33(47-3)34(22-25(29)2)48-21-10-7-9-12-35(41)44)49-32-18-17-28(23-30(32)40)43-37(46)38(19-20-38)36(45)42-27-15-13-26(39)14-16-27/h11,13-18,22-24H,4-10,12,19-21H2,1-3H3,(H2,41,44)(H,42,45)(H,43,46)
InChIKeyVLKWAZCGGLFKCZ-UHFFFAOYSA-N
MW677.79 g/mol
LogP8.06
Rot. Bonds19

About 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 123339721) has the molecular formula C38H45F2N3O6 and a molecular weight of 677.79 g/mol. Its IUPAC name is 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID123339721
Molecular FormulaC38H45F2N3O6
Molecular Weight677.79 g/mol
Exact Mass677.33
IUPAC Name1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCCC=C(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OC)c(OCCCCCC(N)=O)cc1C
InChIInChI=1S/C38H45F2N3O6/c1-4-5-6-8-11-31(29-24-33(47-3)34(22-25(29)2)48-21-10-7-9-12-35(41)44)49-32-18-17-28(23-30(32)40)43-37(46)38(19-20-38)36(45)42-27-15-13-26(39)14-16-27/h11,13-18,22-24H,4-10,12,19-21H2,1-3H3,(H2,41,44)(H,42,45)(H,43,46)
InChIKeyVLKWAZCGGLFKCZ-UHFFFAOYSA-N
XLogP8.06
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 123339721) is 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCCCCC=C(Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OC)c(OCCCCCC(N)=O)cc1C.
What is the InChIKey of 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is VLKWAZCGGLFKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N3O6/c1-4-5-6-8-11-31(29-24-33(47-3)34(22-25(29)2)48-21-10-7-9-12-35(41)44)49-32-18-17-28(23-30(32)40)43-37(46)38(19-20-38)36(45)42-27-15-13-26(39)14-16-27/h11,13-18,22-24H,4-10,12,19-21H2,1-3H3,(H2,41,44)(H,42,45)(H,43,46).
What are the key properties of 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 677.79 g/mol, XLogP of 8.06, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[1-[4-(6-amino-6-oxohexoxy)-5-methoxy-2-methylphenyl]hept-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123339721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).