2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde

C23H23NO3 — CID 87564012

IUPAC2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde
SMILESCc1cc(OCCC2CC2)ccc1Oc1ccc2cc(CC=O)ccc2n1
InChIInChI=1S/C23H23NO3/c1-16-14-20(26-13-11-17-2-3-17)6-8-22(16)27-23-9-5-19-15-18(10-12-25)4-7-21(19)24-23/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3
InChIKeyQAOXLPBIUJRHSI-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.26
Rot. Bonds8

About 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde

2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde (PubChem CID 87564012) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde
PubChem CID87564012
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde
SMILESCc1cc(OCCC2CC2)ccc1Oc1ccc2cc(CC=O)ccc2n1
InChIInChI=1S/C23H23NO3/c1-16-14-20(26-13-11-17-2-3-17)6-8-22(16)27-23-9-5-19-15-18(10-12-25)4-7-21(19)24-23/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3
InChIKeyQAOXLPBIUJRHSI-UHFFFAOYSA-N
XLogP5.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.26
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-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde?
The IUPAC name of 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde (CID 87564012) is 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde is Cc1cc(OCCC2CC2)ccc1Oc1ccc2cc(CC=O)ccc2n1.
What is the InChIKey of 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde?
The InChIKey is QAOXLPBIUJRHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-14-20(26-13-11-17-2-3-17)6-8-22(16)27-23-9-5-19-15-18(10-12-25)4-7-21(19)24-23/h4-9,12,14-15,17H,2-3,10-11,13H2,1H3.
What are the key properties of 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde?
2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde has a molecular weight of 361.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-cyclopropylethoxy)-2-methylphenoxy]quinolin-6-yl]acetaldehyde is sourced from PubChem (CID 87564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).