4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C34H33NO7 — CID 22127284

IUPAC4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESCC(=O)Oc1ccccc1C(=O)OCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33NO7/c1-23(36)42-31-9-5-4-8-30(31)33(37)40-19-17-24-10-14-27(15-11-24)29-16-18-35(34(38)39)21-32(29)41-22-25-12-13-26-6-2-3-7-28(26)20-25/h2-15,20,29,32H,16-19,21-22H2,1H3,(H,38,39)
InChIKeyALWYJEPGSDPAGS-UHFFFAOYSA-N
MW567.64 g/mol
LogP6.22
Rot. Bonds9

About 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 22127284) has the molecular formula C34H33NO7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
PubChem CID22127284
Molecular FormulaC34H33NO7
Molecular Weight567.64 g/mol
Exact Mass567.23
IUPAC Name4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESCC(=O)Oc1ccccc1C(=O)OCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33NO7/c1-23(36)42-31-9-5-4-8-30(31)33(37)40-19-17-24-10-14-27(15-11-24)29-16-18-35(34(38)39)21-32(29)41-22-25-12-13-26-6-2-3-7-28(26)20-25/h2-15,20,29,32H,16-19,21-22H2,1H3,(H,38,39)
InChIKeyALWYJEPGSDPAGS-UHFFFAOYSA-N
XLogP6.22
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 22127284) is 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is CC(=O)Oc1ccccc1C(=O)OCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The InChIKey is ALWYJEPGSDPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO7/c1-23(36)42-31-9-5-4-8-30(31)33(37)40-19-17-24-10-14-27(15-11-24)29-16-18-35(34(38)39)21-32(29)41-22-25-12-13-26-6-2-3-7-28(26)20-25/h2-15,20,29,32H,16-19,21-22H2,1H3,(H,38,39).
What are the key properties of 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 567.64 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-acetyloxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22127284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).