3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide

C17H16FNO4 — CID 178068620

IUPAC3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide
SMILESCOc1ccc(/C=C/c2cc(F)cc(C(N)=O)c2O)cc1OC
InChIInChI=1S/C17H16FNO4/c1-22-14-6-4-10(7-15(14)23-2)3-5-11-8-12(18)9-13(16(11)20)17(19)21/h3-9,20H,1-2H3,(H2,19,21)/b5-3+
InChIKeyFDPCMYIDKUBVJF-HWKANZROSA-N
MW317.32 g/mol
LogP2.82
Rot. Bonds5

About 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide

3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide (PubChem CID 178068620) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide
PubChem CID178068620
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide
SMILESCOc1ccc(/C=C/c2cc(F)cc(C(N)=O)c2O)cc1OC
InChIInChI=1S/C17H16FNO4/c1-22-14-6-4-10(7-15(14)23-2)3-5-11-8-12(18)9-13(16(11)20)17(19)21/h3-9,20H,1-2H3,(H2,19,21)/b5-3+
InChIKeyFDPCMYIDKUBVJF-HWKANZROSA-N
XLogP2.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethenyl]-4-methoxybenzamide
CID 67002282
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-fluorobenzene-1,3-diol
CID 72723769
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-chloro-5-fluoro-3-methoxybenzamide
CID 171005053
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide?
The IUPAC name of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide (CID 178068620) is 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide is COc1ccc(/C=C/c2cc(F)cc(C(N)=O)c2O)cc1OC.
What is the InChIKey of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide?
The InChIKey is FDPCMYIDKUBVJF-HWKANZROSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-22-14-6-4-10(7-15(14)23-2)3-5-11-8-12(18)9-13(16(11)20)17(19)21/h3-9,20H,1-2H3,(H2,19,21)/b5-3+.
What are the key properties of 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide?
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide has a molecular weight of 317.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 178068620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).