[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate

C22H19ClO5 — CID 8877430

IUPAC[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1C
InChIInChI=1S/C22H19ClO5/c1-11-7-12(2)21(14(4)13(11)3)18(25)10-27-22(26)20-9-17(24)16-8-15(23)5-6-19(16)28-20/h5-9H,10H2,1-4H3
InChIKeyYKSBRQAEEFMOFP-UHFFFAOYSA-N
MW398.84 g/mol
LogP4.72
Rot. Bonds4

About [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate

[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8877430) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8877430
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1C
InChIInChI=1S/C22H19ClO5/c1-11-7-12(2)21(14(4)13(11)3)18(25)10-27-22(26)20-9-17(24)16-8-15(23)5-6-19(16)28-20/h5-9H,10H2,1-4H3
InChIKeyYKSBRQAEEFMOFP-UHFFFAOYSA-N
XLogP4.72
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877631
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877018
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876751
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
2-(3,5-dimethylphenoxy)ethyl 6-chloro-4-oxochromene-2-carboxylate
CID 8876387
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541109
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
(2-ethoxyphenyl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 8877344

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate (CID 8877430) is [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is YKSBRQAEEFMOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-11-7-12(2)21(14(4)13(11)3)18(25)10-27-22(26)20-9-17(24)16-8-15(23)5-6-19(16)28-20/h5-9H,10H2,1-4H3.
What are the key properties of [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate?
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 398.84 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8877430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).