2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid

C18H19NO4 — CID 15338659

IUPAC2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1nc2ccccc2cc1COC1CCCCO1
InChIInChI=1S/C18H19NO4/c1-12(18(20)21)17-14(11-23-16-8-4-5-9-22-16)10-13-6-2-3-7-15(13)19-17/h2-3,6-7,10,16H,1,4-5,8-9,11H2,(H,20,21)
InChIKeyRQMINLKWZFUWMC-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid

2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid (PubChem CID 15338659) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid
PubChem CID15338659
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1nc2ccccc2cc1COC1CCCCO1
InChIInChI=1S/C18H19NO4/c1-12(18(20)21)17-14(11-23-16-8-4-5-9-22-16)10-13-6-2-3-7-15(13)19-17/h2-3,6-7,10,16H,1,4-5,8-9,11H2,(H,20,21)
InChIKeyRQMINLKWZFUWMC-UHFFFAOYSA-N
XLogP3.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
1-benzofuran-2-yl-dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 122374661
3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]quinoline
CID 11346235
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid (CID 15338659) is 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid is C=C(C(=O)O)c1nc2ccccc2cc1COC1CCCCO1.
What is the InChIKey of 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid?
The InChIKey is RQMINLKWZFUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(18(20)21)17-14(11-23-16-8-4-5-9-22-16)10-13-6-2-3-7-15(13)19-17/h2-3,6-7,10,16H,1,4-5,8-9,11H2,(H,20,21).
What are the key properties of 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid?
2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yloxymethyl)quinolin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 15338659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).