[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone

C24H28F2N2O6 — CID 24575303

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H28F2N2O6/c1-3-33-18-8-6-16(7-9-18)4-5-17-10-12-27(13-11-17)23(29)19-14-21(32-2)22(34-24(25)26)15-20(19)28(30)31/h6-9,14-15,17,24H,3-5,10-13H2,1-2H3
InChIKeyASYSACMWSPHZTC-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.09
Rot. Bonds10

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 24575303) has the molecular formula C24H28F2N2O6 and a molecular weight of 478.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID24575303
Molecular FormulaC24H28F2N2O6
Molecular Weight478.49 g/mol
Exact Mass478.19
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
SMILESCCOc1ccc(CCC2CCN(C(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H28F2N2O6/c1-3-33-18-8-6-16(7-9-18)4-5-17-10-12-27(13-11-17)23(29)19-14-21(32-2)22(34-24(25)26)15-20(19)28(30)31/h6-9,14-15,17,24H,3-5,10-13H2,1-2H3
InChIKeyASYSACMWSPHZTC-UHFFFAOYSA-N
XLogP5.09
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-nitrophenyl)methanone
CID 24575263
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251853
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone (CID 24575303) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone is CCOc1ccc(CCC2CCN(C(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is ASYSACMWSPHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O6/c1-3-33-18-8-6-16(7-9-18)4-5-17-10-12-27(13-11-17)23(29)19-14-21(32-2)22(34-24(25)26)15-20(19)28(30)31/h6-9,14-15,17,24H,3-5,10-13H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 478.49 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 24575303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).