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

C32H34FN3O5 — CID 146351333

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OC(C)(C)C)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H34FN3O5/c1-7-26(24-18-27(39-6)28(19-25(24)34-5)41-31(2,3)4)40-23-14-12-22(13-15-23)36-30(38)32(16-17-32)29(37)35-21-10-8-20(33)9-11-21/h7-15,18-19H,5,16-17H2,1-4,6H3,(H,35,37)(H,36,38)/b26-7+
InChIKeyADJIKLCJQUEBAS-IOXBOXJCSA-N
MW559.64 g/mol
LogP7.14
Rot. Bonds10

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

1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 146351333) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID146351333
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(OC(C)(C)C)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H34FN3O5/c1-7-26(24-18-27(39-6)28(19-25(24)34-5)41-31(2,3)4)40-23-14-12-22(13-15-23)36-30(38)32(16-17-32)29(37)35-21-10-8-20(33)9-11-21/h7-15,18-19H,5,16-17H2,1-4,6H3,(H,35,37)(H,36,38)/b26-7+
InChIKeyADJIKLCJQUEBAS-IOXBOXJCSA-N
XLogP7.14
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 146351333) is 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide is C=Nc1cc(OC(C)(C)C)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-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ADJIKLCJQUEBAS-IOXBOXJCSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-7-26(24-18-27(39-6)28(19-25(24)34-5)41-31(2,3)4)40-23-14-12-22(13-15-23)36-30(38)32(16-17-32)29(37)35-21-10-8-20(33)9-11-21/h7-15,18-19H,5,16-17H2,1-4,6H3,(H,35,37)(H,36,38)/b26-7+.
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 559.64 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[5-methoxy-2-(methylideneamino)-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 146351333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).