2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one

C21H21Cl2FN2O3 — CID 60532743

IUPAC2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O3/c1-13-3-4-15(11-18(13)24)21(28)26-9-7-25(8-10-26)20(27)14(2)29-19-6-5-16(22)12-17(19)23/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyVHIPBPJZXKNFDO-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.19
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one

2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 60532743) has the molecular formula C21H21Cl2FN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID60532743
Molecular FormulaC21H21Cl2FN2O3
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C21H21Cl2FN2O3/c1-13-3-4-15(11-18(13)24)21(28)26-9-7-25(8-10-26)20(27)14(2)29-19-6-5-16(22)12-17(19)23/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyVHIPBPJZXKNFDO-UHFFFAOYSA-N
XLogP4.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-bromophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 55879783
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86926716
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one (CID 60532743) is 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Cl)CC2)cc1F.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is VHIPBPJZXKNFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O3/c1-13-3-4-15(11-18(13)24)21(28)26-9-7-25(8-10-26)20(27)14(2)29-19-6-5-16(22)12-17(19)23/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one?
2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 439.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60532743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).