(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde

C25H32ClNO4 — CID 140541210

IUPAC(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde
SMILESCc1ccccc1Oc1c(Cl)cccc1[C@@H](O)OCCCCC[C@@H]1CCCN(C=O)C1
InChIInChI=1S/C25H32ClNO4/c1-19-9-4-5-14-23(19)31-24-21(12-7-13-22(24)26)25(29)30-16-6-2-3-10-20-11-8-15-27(17-20)18-28/h4-5,7,9,12-14,18,20,25,29H,2-3,6,8,10-11,15-17H2,1H3/t20-,25+/m1/s1
InChIKeyLRSGCXBUZVXMBH-NLFFAJNJSA-N
MW445.99 g/mol
LogP5.88
Rot. Bonds11

About (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde

(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde (PubChem CID 140541210) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde
PubChem CID140541210
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde
SMILESCc1ccccc1Oc1c(Cl)cccc1[C@@H](O)OCCCCC[C@@H]1CCCN(C=O)C1
InChIInChI=1S/C25H32ClNO4/c1-19-9-4-5-14-23(19)31-24-21(12-7-13-22(24)26)25(29)30-16-6-2-3-10-20-11-8-15-27(17-20)18-28/h4-5,7,9,12-14,18,20,25,29H,2-3,6,8,10-11,15-17H2,1H3/t20-,25+/m1/s1
InChIKeyLRSGCXBUZVXMBH-NLFFAJNJSA-N
XLogP5.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde?
The IUPAC name of (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde (CID 140541210) is (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde?
The canonical SMILES for (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde is Cc1ccccc1Oc1c(Cl)cccc1[C@@H](O)OCCCCC[C@@H]1CCCN(C=O)C1.
What is the InChIKey of (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde?
The InChIKey is LRSGCXBUZVXMBH-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H32ClNO4/c1-19-9-4-5-14-23(19)31-24-21(12-7-13-22(24)26)25(29)30-16-6-2-3-10-20-11-8-15-27(17-20)18-28/h4-5,7,9,12-14,18,20,25,29H,2-3,6,8,10-11,15-17H2,1H3/t20-,25+/m1/s1.
What are the key properties of (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde?
(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde has a molecular weight of 445.99 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 140541210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).