[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid

C19H29NO5S — CID 142983714

IUPAC[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
SMILESCCOC(=O)CCCN1c2cc(C)ccc2C(CS(=O)(=O)O)CC1(C)C
InChIInChI=1S/C19H29NO5S/c1-5-25-18(21)7-6-10-20-17-11-14(2)8-9-16(17)15(12-19(20,3)4)13-26(22,23)24/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,23,24)
InChIKeyQFCFBEAYLHBEHW-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.30
Rot. Bonds7

About [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid

[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid (PubChem CID 142983714) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
PubChem CID142983714
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
SMILESCCOC(=O)CCCN1c2cc(C)ccc2C(CS(=O)(=O)O)CC1(C)C
InChIInChI=1S/C19H29NO5S/c1-5-25-18(21)7-6-10-20-17-11-14(2)8-9-16(17)15(12-19(20,3)4)13-26(22,23)24/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,23,24)
InChIKeyQFCFBEAYLHBEHW-UHFFFAOYSA-N
XLogP3.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid?
The IUPAC name of [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid (CID 142983714) is [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid?
The canonical SMILES for [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid is CCOC(=O)CCCN1c2cc(C)ccc2C(CS(=O)(=O)O)CC1(C)C.
What is the InChIKey of [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid?
The InChIKey is QFCFBEAYLHBEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-5-25-18(21)7-6-10-20-17-11-14(2)8-9-16(17)15(12-19(20,3)4)13-26(22,23)24/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,23,24).
What are the key properties of [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid?
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid has a molecular weight of 383.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid is sourced from PubChem (CID 142983714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).