(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide

C19H18F2N2O3 — CID 135776559

IUPAC(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)N/N=C1\C[C@H](C)c2c(F)ccc(O)c21
InChIInChI=1S/C19H18F2N2O3/c1-10-9-15(18-16(24)8-7-14(21)17(10)18)22-23-19(25)11(2)26-13-5-3-12(20)4-6-13/h3-8,10-11,24H,9H2,1-2H3,(H,23,25)/b22-15+/t10-,11+/m0/s1
InChIKeyHFZGREIVYZZUDO-BDPHODCWSA-N
MW360.36 g/mol
LogP3.47
Rot. Bonds4

About (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide

(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide (PubChem CID 135776559) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide
PubChem CID135776559
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)N/N=C1\C[C@H](C)c2c(F)ccc(O)c21
InChIInChI=1S/C19H18F2N2O3/c1-10-9-15(18-16(24)8-7-14(21)17(10)18)22-23-19(25)11(2)26-13-5-3-12(20)4-6-13/h3-8,10-11,24H,9H2,1-2H3,(H,23,25)/b22-15+/t10-,11+/m0/s1
InChIKeyHFZGREIVYZZUDO-BDPHODCWSA-N
XLogP3.47
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.47
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

2-(4-chlorophenoxy)-N-[(4-methylcyclohexylidene)amino]propanamide
CID 4196461
2-(4-fluorophenoxy)propanoic acid
CID 3872140
N-cyclooctyl-2-(4-fluorophenoxy)propanamide
CID 42909316
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
2-(4-chlorophenoxy)-N-(cyclohexylideneamino)propanamide
CID 3584693
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921466
(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2S)-N'-[2-(4-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 40611223
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-fluorophenoxy)propanamide
CID 42561555
(2R)-N-(cyclohexylcarbamoyl)-2-(4-fluorophenoxy)propanamide
CID 7817937

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide (CID 135776559) is (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide is C[C@@H](Oc1ccc(F)cc1)C(=O)N/N=C1\C[C@H](C)c2c(F)ccc(O)c21.
What is the InChIKey of (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide?
The InChIKey is HFZGREIVYZZUDO-BDPHODCWSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-10-9-15(18-16(24)8-7-14(21)17(10)18)22-23-19(25)11(2)26-13-5-3-12(20)4-6-13/h3-8,10-11,24H,9H2,1-2H3,(H,23,25)/b22-15+/t10-,11+/m0/s1.
What are the key properties of (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide?
(2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide has a molecular weight of 360.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 135776559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).