(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

C25H32ClNO5 — CID 87648135

IUPAC(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(COC)c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C25H32ClNO5/c1-30-13-4-3-11-25(29,23-16-27(18-28)12-14-32-23)21-9-6-10-22(26)24(21)20-8-5-7-19(15-20)17-31-2/h5-10,15,18,23,29H,3-4,11-14,16-17H2,1-2H3/t23-,25-/m1/s1
InChIKeyLATFMCIGCIAOAM-ILBGXUMGSA-N
MW461.99 g/mol
LogP4.01
Rot. Bonds11

About (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde

(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (PubChem CID 87648135) has the molecular formula C25H32ClNO5 and a molecular weight of 461.99 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
PubChem CID87648135
Molecular FormulaC25H32ClNO5
Molecular Weight461.99 g/mol
Exact Mass461.20
IUPAC Name(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(COC)c1)[C@H]1CN(C=O)CCO1
InChIInChI=1S/C25H32ClNO5/c1-30-13-4-3-11-25(29,23-16-27(18-28)12-14-32-23)21-9-6-10-22(26)24(21)20-8-5-7-19(15-20)17-31-2/h5-10,15,18,23,29H,3-4,11-14,16-17H2,1-2H3/t23-,25-/m1/s1
InChIKeyLATFMCIGCIAOAM-ILBGXUMGSA-N
XLogP4.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The IUPAC name of (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde (CID 87648135) is (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde.
What is the SMILES notation for (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The canonical SMILES for (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(COC)c1)[C@H]1CN(C=O)CCO1.
What is the InChIKey of (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
The InChIKey is LATFMCIGCIAOAM-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H32ClNO5/c1-30-13-4-3-11-25(29,23-16-27(18-28)12-14-32-23)21-9-6-10-22(26)24(21)20-8-5-7-19(15-20)17-31-2/h5-10,15,18,23,29H,3-4,11-14,16-17H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde?
(2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde has a molecular weight of 461.99 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[3-chloro-2-[3-(methoxymethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87648135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).