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

C24H27NO3 — CID 41308232

IUPAC(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C24H27NO3/c1-17-4-5-19(18(2)16-17)8-11-23(26)25-14-12-21(13-15-25)24(27)20-6-9-22(28-3)10-7-20/h4-11,16,21H,12-15H2,1-3H3/b11-8+
InChIKeyBIHHWBQYVFSQOU-DHZHZOJOSA-N
MW377.48 g/mol
LogP4.45
Rot. Bonds5

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

(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 41308232) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID41308232
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C24H27NO3/c1-17-4-5-19(18(2)16-17)8-11-23(26)25-14-12-21(13-15-25)24(27)20-6-9-22(28-3)10-7-20/h4-11,16,21H,12-15H2,1-3H3/b11-8+
InChIKeyBIHHWBQYVFSQOU-DHZHZOJOSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.45
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

1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 41308316
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86898749
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (CID 41308232) is (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BIHHWBQYVFSQOU-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17-4-5-19(18(2)16-17)8-11-23(26)25-14-12-21(13-15-25)24(27)20-6-9-22(28-3)10-7-20/h4-11,16,21H,12-15H2,1-3H3/b11-8+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 41308232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).