(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C27H25F2NO3 — CID 84561773

IUPAC(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H25F2NO3/c28-25-12-11-24(18-26(25)29)33-23-14-16-30(17-15-23)27(31)13-8-20-6-9-22(10-7-20)32-19-21-4-2-1-3-5-21/h1-13,18,23H,14-17,19H2/b13-8+
InChIKeyRJSPOSNVAYWGMR-MDWZMJQESA-N
MW449.50 g/mol
LogP5.63
Rot. Bonds7

About (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 84561773) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID84561773
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H25F2NO3/c28-25-12-11-24(18-26(25)29)33-23-14-16-30(17-15-23)27(31)13-8-20-6-9-22(10-7-20)32-19-21-4-2-1-3-5-21/h1-13,18,23H,14-17,19H2/b13-8+
InChIKeyRJSPOSNVAYWGMR-MDWZMJQESA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 76865457
(Z)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 58649586
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
2-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)piperidin-1-yl]ethyl]benzoic acid
CID 58347900
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 84561773) is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCC(Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is RJSPOSNVAYWGMR-MDWZMJQESA-N. The full InChI is InChI=1S/C27H25F2NO3/c28-25-12-11-24(18-26(25)29)33-23-14-16-30(17-15-23)27(31)13-8-20-6-9-22(10-7-20)32-19-21-4-2-1-3-5-21/h1-13,18,23H,14-17,19H2/b13-8+.
What are the key properties of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 449.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 84561773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).