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

C32H34FN3O5 — CID 126727626

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(O)c(OCCCCC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H34FN3O5/c1-4-6-7-18-40-29-19-25(26(34-3)20-27(29)37)28(5-2)41-24-14-12-23(13-15-24)36-31(39)32(16-17-32)30(38)35-22-10-8-21(33)9-11-22/h5,8-15,19-20,37H,3-4,6-7,16-18H2,1-2H3,(H,35,38)(H,36,39)/b28-5+
InChIKeyWLUQDWLZVCGDCY-RSLIBCCBSA-N
MW559.64 g/mol
LogP7.23
Rot. Bonds13

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

1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 126727626) 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-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID126727626
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESC=Nc1cc(O)c(OCCCCC)cc1/C(=C\C)Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H34FN3O5/c1-4-6-7-18-40-29-19-25(26(34-3)20-27(29)37)28(5-2)41-24-14-12-23(13-15-24)36-31(39)32(16-17-32)30(38)35-22-10-8-21(33)9-11-22/h5,8-15,19-20,37H,3-4,6-7,16-18H2,1-2H3,(H,35,38)(H,36,39)/b28-5+
InChIKeyWLUQDWLZVCGDCY-RSLIBCCBSA-N
XLogP7.23
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.23
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'}, {'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-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 126727626) is 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide is C=Nc1cc(O)c(OCCCCC)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-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is WLUQDWLZVCGDCY-RSLIBCCBSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-4-6-7-18-40-29-19-25(26(34-3)20-27(29)37)28(5-2)41-24-14-12-23(13-15-24)36-31(39)32(16-17-32)30(38)35-22-10-8-21(33)9-11-22/h5,8-15,19-20,37H,3-4,6-7,16-18H2,1-2H3,(H,35,38)(H,36,39)/b28-5+.
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[(E)-1-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 559.64 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 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-[4-hydroxy-2-(methylideneamino)-5-pentoxyphenyl]prop-1-enoxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 126727626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).