(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H26ClFN2O3 — CID 55342942

IUPAC(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3F)CC2)cc1OCC
InChIInChI=1S/C22H26ClFN2O3/c1-3-13-29-21-17(23)14-16(15-20(21)28-4-2)22(27)26-11-9-25(10-12-26)19-8-6-5-7-18(19)24/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyRUMRZLDJWFUZJX-UHFFFAOYSA-N
MW420.91 g/mol
LogP4.63
Rot. Bonds7

About (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 55342942) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID55342942
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3F)CC2)cc1OCC
InChIInChI=1S/C22H26ClFN2O3/c1-3-13-29-21-17(23)14-16(15-20(21)28-4-2)22(27)26-11-9-25(10-12-26)19-8-6-5-7-18(19)24/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyRUMRZLDJWFUZJX-UHFFFAOYSA-N
XLogP4.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9154837
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644
2-[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440122
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 26660199
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 55342942) is (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCN(c3ccccc3F)CC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is RUMRZLDJWFUZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-3-13-29-21-17(23)14-16(15-20(21)28-4-2)22(27)26-11-9-25(10-12-26)19-8-6-5-7-18(19)24/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 420.91 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55342942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).