[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

C23H25F2NO4 — CID 112836488

IUPAC[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25F2NO4/c1-4-5-15-12-16(13-21(28-2)22(15)29-3)23(27)26-10-8-18(9-11-26)30-20-7-6-17(24)14-19(20)25/h4,6-7,12-14,18H,1,5,8-11H2,2-3H3
InChIKeyUOCIUJKJJHIGGR-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.39
Rot. Bonds7

About [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone

[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (PubChem CID 112836488) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
PubChem CID112836488
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25F2NO4/c1-4-5-15-12-16(13-21(28-2)22(15)29-3)23(27)26-10-8-18(9-11-26)30-20-7-6-17(24)14-19(20)25/h4,6-7,12-14,18H,1,5,8-11H2,2-3H3
InChIKeyUOCIUJKJJHIGGR-UHFFFAOYSA-N
XLogP4.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
[4-(aminomethyl)phenyl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296579
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978433
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone
CID 31957121

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The IUPAC name of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone (CID 112836488) is [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The canonical SMILES for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
The InChIKey is UOCIUJKJJHIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-4-5-15-12-16(13-21(28-2)22(15)29-3)23(27)26-10-8-18(9-11-26)30-20-7-6-17(24)14-19(20)25/h4,6-7,12-14,18H,1,5,8-11H2,2-3H3.
What are the key properties of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone?
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone has a molecular weight of 417.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone is sourced from PubChem (CID 112836488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).