(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one

C24H25F2NO5 — CID 41307867

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(OC)c3OC(F)F)CC2)cc1
InChIInChI=1S/C24H25F2NO5/c1-30-19-9-6-16(7-10-19)22(29)17-12-14-27(15-13-17)21(28)11-8-18-4-3-5-20(31-2)23(18)32-24(25)26/h3-11,17,24H,12-15H2,1-2H3/b11-8+
InChIKeyXPGANHHRYJLOAN-DHZHZOJOSA-N
MW445.46 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 41307867) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID41307867
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(OC)c3OC(F)F)CC2)cc1
InChIInChI=1S/C24H25F2NO5/c1-30-19-9-6-16(7-10-19)22(29)17-12-14-27(15-13-17)21(28)11-8-18-4-3-5-20(31-2)23(18)32-24(25)26/h3-11,17,24H,12-15H2,1-2H3/b11-8+
InChIKeyXPGANHHRYJLOAN-DHZHZOJOSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749507
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 41308316
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)prop-2-en-1-one
CID 55599359

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (CID 41307867) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(OC)c3OC(F)F)CC2)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XPGANHHRYJLOAN-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-30-19-9-6-16(7-10-19)22(29)17-12-14-27(15-13-17)21(28)11-8-18-4-3-5-20(31-2)23(18)32-24(25)26/h3-11,17,24H,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 445.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 41307867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).