[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate

C20H29NO4 — CID 57307043

IUPAC[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate
SMILESCC(=O)OC(CCN1c2cc(C)ccc2C(C)CC1(C)C)OC(C)=O
InChIInChI=1S/C20H29NO4/c1-13-7-8-17-14(2)12-20(5,6)21(18(17)11-13)10-9-19(24-15(3)22)25-16(4)23/h7-8,11,14,19H,9-10,12H2,1-6H3
InChIKeyQAQRQEQZQNRVGN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.93
Rot. Bonds5

About [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate

[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate (PubChem CID 57307043) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate
PubChem CID57307043
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate
SMILESCC(=O)OC(CCN1c2cc(C)ccc2C(C)CC1(C)C)OC(C)=O
InChIInChI=1S/C20H29NO4/c1-13-7-8-17-14(2)12-20(5,6)21(18(17)11-13)10-9-19(24-15(3)22)25-16(4)23/h7-8,11,14,19H,9-10,12H2,1-6H3
InChIKeyQAQRQEQZQNRVGN-UHFFFAOYSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate?
The IUPAC name of [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate (CID 57307043) is [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate.
What is the SMILES notation for [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate?
The canonical SMILES for [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate is CC(=O)OC(CCN1c2cc(C)ccc2C(C)CC1(C)C)OC(C)=O.
What is the InChIKey of [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate?
The InChIKey is QAQRQEQZQNRVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-7-8-17-14(2)12-20(5,6)21(18(17)11-13)10-9-19(24-15(3)22)25-16(4)23/h7-8,11,14,19H,9-10,12H2,1-6H3.
What are the key properties of [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate?
[1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate has a molecular weight of 347.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)propyl] acetate is sourced from PubChem (CID 57307043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).