(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one

C23H19FO3 — CID 58387430

IUPAC(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)c(O)c1)Cc1ccccc1COc1ccccc1
InChIInChI=1S/C23H19FO3/c24-22-13-11-17(14-23(22)26)10-12-20(25)15-18-6-4-5-7-19(18)16-27-21-8-2-1-3-9-21/h1-14,26H,15-16H2/b12-10+
InChIKeySPIVRDKXZYSVFU-ZRDIBKRKSA-N
MW362.40 g/mol
LogP4.94
Rot. Bonds7

About (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one

(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one (PubChem CID 58387430) has the molecular formula C23H19FO3 and a molecular weight of 362.40 g/mol. Its IUPAC name is (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one
PubChem CID58387430
Molecular FormulaC23H19FO3
Molecular Weight362.40 g/mol
Exact Mass362.13
IUPAC Name(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(F)c(O)c1)Cc1ccccc1COc1ccccc1
InChIInChI=1S/C23H19FO3/c24-22-13-11-17(14-23(22)26)10-12-20(25)15-18-6-4-5-7-19(18)16-27-21-8-2-1-3-9-21/h1-14,26H,15-16H2/b12-10+
InChIKeySPIVRDKXZYSVFU-ZRDIBKRKSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.94
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

(E)-4-(4-fluoro-3-hydroxyphenyl)-1-(2-phenylmethoxyphenyl)but-3-en-2-one
CID 162168927
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387429
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
CID 157440602
(E)-3-(4-fluoro-3-hydroxyphenyl)prop-2-enoyl iodide
CID 163931777
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
CID 58387247
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one (CID 58387430) is (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one is O=C(/C=C/c1ccc(F)c(O)c1)Cc1ccccc1COc1ccccc1.
What is the InChIKey of (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one?
The InChIKey is SPIVRDKXZYSVFU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H19FO3/c24-22-13-11-17(14-23(22)26)10-12-20(25)15-18-6-4-5-7-19(18)16-27-21-8-2-1-3-9-21/h1-14,26H,15-16H2/b12-10+.
What are the key properties of (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one?
(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one has a molecular weight of 362.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 58387430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).