N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C18H23FN2O2 — CID 135608169

IUPACN-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)N/N=C(\C)c2cc(F)ccc2O)C1(C)C
InChIInChI=1S/C18H23FN2O2/c1-10(2)8-14-16(18(14,4)5)17(23)21-20-11(3)13-9-12(19)6-7-15(13)22/h6-9,14,16,22H,1-5H3,(H,21,23)/b20-11+
InChIKeyUPFRNXFEYHVAET-RGVLZGJSSA-N
MW318.39 g/mol
LogP3.61
Rot. Bonds4

About N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 135608169) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID135608169
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC NameN-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)N/N=C(\C)c2cc(F)ccc2O)C1(C)C
InChIInChI=1S/C18H23FN2O2/c1-10(2)8-14-16(18(14,4)5)17(23)21-20-11(3)13-9-12(19)6-7-15(13)22/h6-9,14,16,22H,1-5H3,(H,21,23)/b20-11+
InChIKeyUPFRNXFEYHVAET-RGVLZGJSSA-N
XLogP3.61
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 135608169) is N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)N/N=C(\C)c2cc(F)ccc2O)C1(C)C.
What is the InChIKey of N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is UPFRNXFEYHVAET-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-10(2)8-14-16(18(14,4)5)17(23)21-20-11(3)13-9-12(19)6-7-15(13)22/h6-9,14,16,22H,1-5H3,(H,21,23)/b20-11+.
What are the key properties of N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 318.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135608169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).