2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde

C20H18ClNO3 — CID 87564191

IUPAC2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde
SMILESCC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-13(2)24-19-7-5-16(12-17(19)21)25-20-8-4-15-11-14(9-10-23)3-6-18(15)22-20/h3-8,10-13H,9H2,1-2H3
InChIKeyJCBJUQZMRFLUTA-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde

2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde (PubChem CID 87564191) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde
PubChem CID87564191
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde
SMILESCC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-13(2)24-19-7-5-16(12-17(19)21)25-20-8-4-15-11-14(9-10-23)3-6-18(15)22-20/h3-8,10-13H,9H2,1-2H3
InChIKeyJCBJUQZMRFLUTA-UHFFFAOYSA-N
XLogP5.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.21
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-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde?
The IUPAC name of 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde (CID 87564191) is 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde is CC(C)Oc1ccc(Oc2ccc3cc(CC=O)ccc3n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde?
The InChIKey is JCBJUQZMRFLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-13(2)24-19-7-5-16(12-17(19)21)25-20-8-4-15-11-14(9-10-23)3-6-18(15)22-20/h3-8,10-13H,9H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde?
2-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde has a molecular weight of 355.82 g/mol, XLogP of 5.21, 6 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-propan-2-yloxyphenoxy)quinolin-6-yl]acetaldehyde is sourced from PubChem (CID 87564191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).