4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one

C24H28ClNO4 — CID 134055781

IUPAC4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCOc3ccc(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C24H28ClNO4/c1-17-16-21(9-10-22(17)25)30-15-3-4-23(27)26-13-11-19(12-14-26)24(28)18-5-7-20(29-2)8-6-18/h5-10,16,19H,3-4,11-15H2,1-2H3
InChIKeyVAVUMJOGJZLMNR-UHFFFAOYSA-N
MW429.94 g/mol
LogP4.94
Rot. Bonds8

About 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one

4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one (PubChem CID 134055781) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
PubChem CID134055781
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCOc3ccc(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C24H28ClNO4/c1-17-16-21(9-10-22(17)25)30-15-3-4-23(27)26-13-11-19(12-14-26)24(28)18-5-7-20(29-2)8-6-18/h5-10,16,19H,3-4,11-15H2,1-2H3
InChIKeyVAVUMJOGJZLMNR-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
N-[1-[4-(4-chloro-3-methylphenoxy)butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512383
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 55501802
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
5-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]pentan-1-one
CID 55791274
3-(4-ethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25474786
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25476995
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one (CID 134055781) is 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one is COc1ccc(C(=O)C2CCN(C(=O)CCCOc3ccc(Cl)c(C)c3)CC2)cc1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one?
The InChIKey is VAVUMJOGJZLMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-17-16-21(9-10-22(17)25)30-15-3-4-23(27)26-13-11-19(12-14-26)24(28)18-5-7-20(29-2)8-6-18/h5-10,16,19H,3-4,11-15H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one?
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one has a molecular weight of 429.94 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 134055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).