(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide

C16H20FNO3 — CID 104927946

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cc1F
InChIInChI=1S/C16H20FNO3/c1-21-15-8-6-11(10-12(15)17)7-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-7+/t13-,14-/m1/s1
InChIKeyPOONBBXXULYLHZ-BIYBCCJYSA-N
MW293.34 g/mol
LogP2.27
Rot. Bonds4

About (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide (PubChem CID 104927946) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
PubChem CID104927946
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cc1F
InChIInChI=1S/C16H20FNO3/c1-21-15-8-6-11(10-12(15)17)7-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-7+/t13-,14-/m1/s1
InChIKeyPOONBBXXULYLHZ-BIYBCCJYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide with MolForge

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46524362
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 76954397
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide (CID 104927946) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2O)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
The InChIKey is POONBBXXULYLHZ-BIYBCCJYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-21-15-8-6-11(10-12(15)17)7-9-16(20)18-13-4-2-3-5-14(13)19/h6-10,13-14,19H,2-5H2,1H3,(H,18,20)/b9-7+/t13-,14-/m1/s1.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide has a molecular weight of 293.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide is sourced from PubChem (CID 104927946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).