5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid

C24H29Cl2NO5 — CID 59393858

IUPAC5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid
SMILESCOc1cc(OCCCN2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)c(C(=O)O)cc1Cl
InChIInChI=1S/C24H29Cl2NO5/c1-23(2)15-27(11-9-24(23,30)16-5-7-17(25)8-6-16)10-4-12-32-20-14-21(31-3)19(26)13-18(20)22(28)29/h5-8,13-14,30H,4,9-12,15H2,1-3H3,(H,28,29)
InChIKeyGWTFDRDTROJLDJ-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.09
Rot. Bonds8

About 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid

5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid (PubChem CID 59393858) has the molecular formula C24H29Cl2NO5 and a molecular weight of 482.40 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid
PubChem CID59393858
Molecular FormulaC24H29Cl2NO5
Molecular Weight482.40 g/mol
Exact Mass481.14
IUPAC Name5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid
SMILESCOc1cc(OCCCN2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)c(C(=O)O)cc1Cl
InChIInChI=1S/C24H29Cl2NO5/c1-23(2)15-27(11-9-24(23,30)16-5-7-17(25)8-6-16)10-4-12-32-20-14-21(31-3)19(26)13-18(20)22(28)29/h5-8,13-14,30H,4,9-12,15H2,1-3H3,(H,28,29)
InChIKeyGWTFDRDTROJLDJ-UHFFFAOYSA-N
XLogP5.09
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid?
The IUPAC name of 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid (CID 59393858) is 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid?
The canonical SMILES for 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid is COc1cc(OCCCN2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid?
The InChIKey is GWTFDRDTROJLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO5/c1-23(2)15-27(11-9-24(23,30)16-5-7-17(25)8-6-16)10-4-12-32-20-14-21(31-3)19(26)13-18(20)22(28)29/h5-8,13-14,30H,4,9-12,15H2,1-3H3,(H,28,29).
What are the key properties of 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid?
5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid has a molecular weight of 482.40 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 59393858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).