(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C25H23BrN2O3 — CID 136852920

IUPAC(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCCOc1cc(Br)cc(/C=N\NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23BrN2O3/c1-2-31-22-14-20(26)13-17(23(22)29)16-27-28-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,28,30)/b27-16-/t21-/m0/s1
InChIKeyNQMFDYWEQMFQCJ-LBRHQESJSA-N
MW479.37 g/mol
LogP5.01
Rot. Bonds7

About (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 136852920) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID136852920
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Name(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCCOc1cc(Br)cc(/C=N\NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23BrN2O3/c1-2-31-22-14-20(26)13-17(23(22)29)16-27-28-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,28,30)/b27-16-/t21-/m0/s1
InChIKeyNQMFDYWEQMFQCJ-LBRHQESJSA-N
XLogP5.01
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135478376
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
(1R)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827827
(1R)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135796336
(1S)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852332
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
(1S)-N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 7037543
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 2837311
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 16760798
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N-[(Z)-3-[2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137206909
(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 137207035

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 136852920) is (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is CCOc1cc(Br)cc(/C=N\NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is NQMFDYWEQMFQCJ-LBRHQESJSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-2-31-22-14-20(26)13-17(23(22)29)16-27-28-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,28,30)/b27-16-/t21-/m0/s1.
What are the key properties of (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 479.37 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 136852920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).