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

C23H25F2NO3 — CID 84561806

IUPAC(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C23H25F2NO3/c1-2-15-28-18-6-3-17(4-7-18)5-10-23(27)26-13-11-19(12-14-26)29-20-8-9-21(24)22(25)16-20/h3-10,16,19H,2,11-15H2,1H3/b10-5+
InChIKeyAHQKVBXBNVNXQA-BJMVGYQFSA-N
MW401.45 g/mol
LogP4.84
Rot. Bonds7

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

(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 84561806) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID84561806
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C23H25F2NO3/c1-2-15-28-18-6-3-17(4-7-18)5-10-23(27)26-13-11-19(12-14-26)29-20-8-9-21(24)22(25)16-20/h3-10,16,19H,2,11-15H2,1H3/b10-5+
InChIKeyAHQKVBXBNVNXQA-BJMVGYQFSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.84
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-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798
[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
CID 161417093
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785
(E)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 56548069
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
CID 155463554

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one (CID 84561806) is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is AHQKVBXBNVNXQA-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-2-15-28-18-6-3-17(4-7-18)5-10-23(27)26-13-11-19(12-14-26)29-20-8-9-21(24)22(25)16-20/h3-10,16,19H,2,11-15H2,1H3/b10-5+.
What are the key properties of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 401.45 g/mol, XLogP of 4.84, 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-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 84561806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).