[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate

C19H18FNO3 — CID 42549790

IUPAC[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate
SMILESCOc1ccc([C@@H]2C[C@H]2/C(C)=N\OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3/c1-12(21-24-19(22)14-3-7-15(20)8-4-14)17-11-18(17)13-5-9-16(23-2)10-6-13/h3-10,17-18H,11H2,1-2H3/b21-12-/t17-,18-/m0/s1
InChIKeyJSTWPIVFSOQCCS-TVPJCHETSA-N
MW327.36 g/mol
LogP4.17
Rot. Bonds5

About [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate

[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate (PubChem CID 42549790) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate
PubChem CID42549790
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate
SMILESCOc1ccc([C@@H]2C[C@H]2/C(C)=N\OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3/c1-12(21-24-19(22)14-3-7-15(20)8-4-14)17-11-18(17)13-5-9-16(23-2)10-6-13/h3-10,17-18H,11H2,1-2H3/b21-12-/t17-,18-/m0/s1
InChIKeyJSTWPIVFSOQCCS-TVPJCHETSA-N
XLogP4.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-[2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate
CID 6161366
(Z)-N-methoxy-1-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]ethanimine
CID 6346543
[(E)-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-(4-methoxyphenyl)methylidene]amino] 2,4-difluorobenzoate
CID 40856984
(NZ)-N-[1-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]ethylidene]hydroxylamine
CID 42018488
trans-(1S,2S)-N-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95326959
2-(4-fluorophenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 110889438
(2Z)-2-methoxyimino-2-[2-[[(E)-1-[2-(4-methoxyphenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 18786682
(4-chlorophenyl)-[2-(4-methoxyphenyl)cyclopropyl]methanone
CID 14939961
1-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-N-(2-phenoxyethoxy)ethanimine
CID 7097778
trans-(1R,2R)-N-[(2,5-difluorophenyl)methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 136583904
(2S)-2-[[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129469534
ethane;1-[2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]ethanone
CID 145400535

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate?
The IUPAC name of [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate (CID 42549790) is [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate?
The canonical SMILES for [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate is COc1ccc([C@@H]2C[C@H]2/C(C)=N\OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate?
The InChIKey is JSTWPIVFSOQCCS-TVPJCHETSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-12(21-24-19(22)14-3-7-15(20)8-4-14)17-11-18(17)13-5-9-16(23-2)10-6-13/h3-10,17-18H,11H2,1-2H3/b21-12-/t17-,18-/m0/s1.
What are the key properties of [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate?
[(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate has a molecular weight of 327.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 42549790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).