(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

C15H18FNO4 — CID 103849127

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C15H18FNO4/c1-20-13-4-2-11(8-12(13)16)3-5-14(18)17-9-15(19)6-7-21-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-3+
InChIKeyQGONGDIWUJPSNP-HWKANZROSA-N
MW295.31 g/mol
LogP1.12
Rot. Bonds5

About (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (PubChem CID 103849127) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
PubChem CID103849127
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C15H18FNO4/c1-20-13-4-2-11(8-12(13)16)3-5-14(18)17-9-15(19)6-7-21-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-3+
InChIKeyQGONGDIWUJPSNP-HWKANZROSA-N
XLogP1.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-4-methoxybenzamide
CID 129413929
(E)-3-(3-chloro-4-methylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849541
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62523655
(E)-N-[(3-hydroxyoxolan-3-yl)methyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103849455
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
CID 90581141
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide (CID 103849127) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2(O)CCOC2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is QGONGDIWUJPSNP-HWKANZROSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-20-13-4-2-11(8-12(13)16)3-5-14(18)17-9-15(19)6-7-21-10-15/h2-5,8,19H,6-7,9-10H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 295.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 103849127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).