[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate

C24H29NO2 — CID 53317419

IUPAC[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C24H29NO2/c1-16(2)20-9-7-19(8-10-20)15-25-23-12-11-21(27-18(4)26)13-22(23)17(3)14-24(25,5)6/h7-14,16H,15H2,1-6H3
InChIKeyYCPSPZNZNFKNHY-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.94
Rot. Bonds4

About [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate

[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate (PubChem CID 53317419) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate.

Molecular Properties

Compound Name[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate
PubChem CID53317419
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C24H29NO2/c1-16(2)20-9-7-19(8-10-20)15-25-23-12-11-21(27-18(4)26)13-22(23)17(3)14-24(25,5)6/h7-14,16H,15H2,1-6H3
InChIKeyYCPSPZNZNFKNHY-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate?
The IUPAC name of [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate (CID 53317419) is [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate.
What is the SMILES notation for [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate?
The canonical SMILES for [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C(C)C)cc1.
What is the InChIKey of [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate?
The InChIKey is YCPSPZNZNFKNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-16(2)20-9-7-19(8-10-20)15-25-23-12-11-21(27-18(4)26)13-22(23)17(3)14-24(25,5)6/h7-14,16H,15H2,1-6H3.
What are the key properties of [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate?
[2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate has a molecular weight of 363.50 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-1-[(4-propan-2-ylphenyl)methyl]quinolin-6-yl] acetate is sourced from PubChem (CID 53317419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).