2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde

C24H24ClNO3 — CID 87565069

IUPAC2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde
SMILESO=CCc1ccc2nc(Oc3ccc(OCC4CCCCC4)c(Cl)c3)ccc2c1
InChIInChI=1S/C24H24ClNO3/c25-21-15-20(8-10-23(21)28-16-18-4-2-1-3-5-18)29-24-11-7-19-14-17(12-13-27)6-9-22(19)26-24/h6-11,13-15,18H,1-5,12,16H2
InChIKeyPEWLEUPWGJKQNC-UHFFFAOYSA-N
MW409.91 g/mol
LogP6.38
Rot. Bonds7

About 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde

2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde (PubChem CID 87565069) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde
PubChem CID87565069
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde
SMILESO=CCc1ccc2nc(Oc3ccc(OCC4CCCCC4)c(Cl)c3)ccc2c1
InChIInChI=1S/C24H24ClNO3/c25-21-15-20(8-10-23(21)28-16-18-4-2-1-3-5-18)29-24-11-7-19-14-17(12-13-27)6-9-22(19)26-24/h6-11,13-15,18H,1-5,12,16H2
InChIKeyPEWLEUPWGJKQNC-UHFFFAOYSA-N
XLogP6.38
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde?
The IUPAC name of 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde (CID 87565069) is 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde is O=CCc1ccc2nc(Oc3ccc(OCC4CCCCC4)c(Cl)c3)ccc2c1.
What is the InChIKey of 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde?
The InChIKey is PEWLEUPWGJKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c25-21-15-20(8-10-23(21)28-16-18-4-2-1-3-5-18)29-24-11-7-19-14-17(12-13-27)6-9-22(19)26-24/h6-11,13-15,18H,1-5,12,16H2.
What are the key properties of 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde?
2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde has a molecular weight of 409.91 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(cyclohexylmethoxy)phenoxy]quinolin-6-yl]acetaldehyde is sourced from PubChem (CID 87565069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).