2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde

C24H28FNO6S — CID 87739797

IUPAC2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(CC=O)cc2F)CC1
InChIInChI=1S/C24H28FNO6S/c1-16(2)31-22-7-5-19(33(3,29)30)15-20(22)24(28)26-11-8-18(9-12-26)32-23-6-4-17(10-13-27)14-21(23)25/h4-7,13-16,18H,8-12H2,1-3H3
InChIKeyWEUMDZJDFIQAEX-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.44
Rot. Bonds8

About 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde

2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde (PubChem CID 87739797) has the molecular formula C24H28FNO6S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
PubChem CID87739797
Molecular FormulaC24H28FNO6S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(CC=O)cc2F)CC1
InChIInChI=1S/C24H28FNO6S/c1-16(2)31-22-7-5-19(33(3,29)30)15-20(22)24(28)26-11-8-18(9-12-26)32-23-6-4-17(10-13-27)14-21(23)25/h4-7,13-16,18H,8-12H2,1-3H3
InChIKeyWEUMDZJDFIQAEX-UHFFFAOYSA-N
XLogP3.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde?
The IUPAC name of 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde (CID 87739797) is 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde.
What is the SMILES notation for 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde?
The canonical SMILES for 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2ccc(CC=O)cc2F)CC1.
What is the InChIKey of 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde?
The InChIKey is WEUMDZJDFIQAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6S/c1-16(2)31-22-7-5-19(33(3,29)30)15-20(22)24(28)26-11-8-18(9-12-26)32-23-6-4-17(10-13-27)14-21(23)25/h4-7,13-16,18H,8-12H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde?
2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde has a molecular weight of 477.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde is sourced from PubChem (CID 87739797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).