1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid

C19H26ClNO6 — CID 119251784

IUPAC1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C19H26ClNO6/c1-3-5-10-27-16-14(20)11-13(12-15(16)26-4-2)17(22)21-8-6-19(25,7-9-21)18(23)24/h11-12,25H,3-10H2,1-2H3,(H,23,24)
InChIKeyNRHOOWRFZKWHQR-UHFFFAOYSA-N
MW399.87 g/mol
LogP2.97
Rot. Bonds8

About 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid

1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251784) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251784
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C19H26ClNO6/c1-3-5-10-27-16-14(20)11-13(12-15(16)26-4-2)17(22)21-8-6-19(25,7-9-21)18(23)24/h11-12,25H,3-10H2,1-2H3,(H,23,24)
InChIKeyNRHOOWRFZKWHQR-UHFFFAOYSA-N
XLogP2.97
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 52.97
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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Related Compounds

(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
4-hydroxy-1-(4-pentoxybenzoyl)piperidine-4-carboxylic acid
CID 119251411
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 60558490
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid (CID 119251784) is 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid is CCCCOc1c(Cl)cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc1OCC.
What is the InChIKey of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is NRHOOWRFZKWHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-3-5-10-27-16-14(20)11-13(12-15(16)26-4-2)17(22)21-8-6-19(25,7-9-21)18(23)24/h11-12,25H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid?
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 399.87 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).