[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate

C25H19NO4 — CID 57179399

IUPAC[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C25H19NO4/c1-17(27)30-23-7-4-6-20(15-23)25(28)19-10-13-22(14-11-19)29-16-21-12-9-18-5-2-3-8-24(18)26-21/h2-15H,16H2,1H3
InChIKeyPGLUEPNZJGJTOL-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.97
Rot. Bonds6

About [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate

[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate (PubChem CID 57179399) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
PubChem CID57179399
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C25H19NO4/c1-17(27)30-23-7-4-6-20(15-23)25(28)19-10-13-22(14-11-19)29-16-21-12-9-18-5-2-3-8-24(18)26-21/h2-15H,16H2,1H3
InChIKeyPGLUEPNZJGJTOL-UHFFFAOYSA-N
XLogP4.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate 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

4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-[2-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]ethyl]benzonitrile
CID 14774171
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235

Frequently Asked Questions

What is the IUPAC name of [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate?
The IUPAC name of [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate (CID 57179399) is [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate?
The canonical SMILES for [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate?
The InChIKey is PGLUEPNZJGJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-17(27)30-23-7-4-6-20(15-23)25(28)19-10-13-22(14-11-19)29-16-21-12-9-18-5-2-3-8-24(18)26-21/h2-15H,16H2,1H3.
What are the key properties of [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate?
[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate has a molecular weight of 397.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate is sourced from PubChem (CID 57179399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).