[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate

C31H32FNO5 — CID 58387429

IUPAC[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Cc2ccccc2COc2ccc(OC3CCN(C)CC3)cc2)ccc1F
InChIInChI=1S/C31H32FNO5/c1-22(34)37-31-19-23(8-14-30(31)32)7-9-26(35)20-24-5-3-4-6-25(24)21-36-27-10-12-28(13-11-27)38-29-15-17-33(2)18-16-29/h3-14,19,29H,15-18,20-21H2,1-2H3/b9-7+
InChIKeyHLFSSGFXZBKMJL-VQHVLOKHSA-N
MW517.60 g/mol
LogP5.63
Rot. Bonds10

About [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate

[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate (PubChem CID 58387429) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
PubChem CID58387429
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Cc2ccccc2COc2ccc(OC3CCN(C)CC3)cc2)ccc1F
InChIInChI=1S/C31H32FNO5/c1-22(34)37-31-19-23(8-14-30(31)32)7-9-26(35)20-24-5-3-4-6-25(24)21-36-27-10-12-28(13-11-27)38-29-15-17-33(2)18-16-29/h3-14,19,29H,15-18,20-21H2,1-2H3/b9-7+
InChIKeyHLFSSGFXZBKMJL-VQHVLOKHSA-N
XLogP5.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
CID 157440602
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one
CID 58387430
(E)-3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338200
3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338201
(E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one
CID 58387348
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
CID 58387247
(E)-3-(4-chlorophenyl)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]prop-2-enamide
CID 99970865

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The IUPAC name of [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate (CID 58387429) is [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The canonical SMILES for [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate is CC(=O)Oc1cc(/C=C/C(=O)Cc2ccccc2COc2ccc(OC3CCN(C)CC3)cc2)ccc1F.
What is the InChIKey of [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate?
The InChIKey is HLFSSGFXZBKMJL-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-22(34)37-31-19-23(8-14-30(31)32)7-9-26(35)20-24-5-3-4-6-25(24)21-36-27-10-12-28(13-11-27)38-29-15-17-33(2)18-16-29/h3-14,19,29H,15-18,20-21H2,1-2H3/b9-7+.
What are the key properties of [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate?
[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate has a molecular weight of 517.60 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate is sourced from PubChem (CID 58387429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).