2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate

C20H17ClO5 — CID 8876387

IUPAC2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H17ClO5/c1-12-7-13(2)9-15(8-12)24-5-6-25-20(23)19-11-17(22)16-10-14(21)3-4-18(16)26-19/h3-4,7-11H,5-6H2,1-2H3
InChIKeyKQELROLKTXOGRS-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.30
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate

2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8876387) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8876387
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c1
InChIInChI=1S/C20H17ClO5/c1-12-7-13(2)9-15(8-12)24-5-6-25-20(23)19-11-17(22)16-10-14(21)3-4-18(16)26-19/h3-4,7-11H,5-6H2,1-2H3
InChIKeyKQELROLKTXOGRS-UHFFFAOYSA-N
XLogP4.30
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate 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-(3,5-dimethylphenoxy)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 8728614
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877430
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541109
(2-ethoxyphenyl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 8877344
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 9310285
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate (CID 8876387) is 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate is Cc1cc(C)cc(OCCOC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is KQELROLKTXOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-12-7-13(2)9-15(8-12)24-5-6-25-20(23)19-11-17(22)16-10-14(21)3-4-18(16)26-19/h3-4,7-11H,5-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate?
2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 372.80 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8876387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).