2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C20H18O5 — CID 46642244

IUPAC2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCOCCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-13-17(21)15-9-6-10-16(20(22)24-12-11-23-2)19(15)25-18(13)14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyPECWSGKVGGJAAW-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.57
Rot. Bonds5

About 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 46642244) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID46642244
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCOCCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-13-17(21)15-9-6-10-16(20(22)24-12-11-23-2)19(15)25-18(13)14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyPECWSGKVGGJAAW-UHFFFAOYSA-N
XLogP3.57
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
2-morpholin-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18967
2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
CID 19483
3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13324430
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505437
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505428
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 2476564
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505534
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 55465086
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 46642244) is 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is COCCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is PECWSGKVGGJAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-17(21)15-9-6-10-16(20(22)24-12-11-23-2)19(15)25-18(13)14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 46642244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).