2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide

C18H16FNO3 — CID 8830407

IUPAC2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H16FNO3/c1-20-18(22)12-23-16-8-6-14(7-9-16)17(21)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3,(H,20,22)/b10-5+
InChIKeyAOLRRNQYUDUUSA-BJMVGYQFSA-N
MW313.33 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide

2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide (PubChem CID 8830407) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
PubChem CID8830407
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H16FNO3/c1-20-18(22)12-23-16-8-6-14(7-9-16)17(21)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3,(H,20,22)/b10-5+
InChIKeyAOLRRNQYUDUUSA-BJMVGYQFSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921212
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
1-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 131632623
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
N-methyl-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 8830373
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830404
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
3-(3-fluorophenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 3531094
(E)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 18230911
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 4612064
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide (CID 8830407) is 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide?
The InChIKey is AOLRRNQYUDUUSA-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-20-18(22)12-23-16-8-6-14(7-9-16)17(21)10-5-13-3-2-4-15(19)11-13/h2-11H,12H2,1H3,(H,20,22)/b10-5+.
What are the key properties of 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide?
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide has a molecular weight of 313.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 8830407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).