[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C22H21NO7 — CID 9384423

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1OC
InChIInChI=1S/C22H21NO7/c1-12-5-7-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-6-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyXLGDURIMMZQQDP-CYBMUJFWSA-N
MW411.41 g/mol
LogP3.30
Rot. Bonds6

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 9384423) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID9384423
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1OC
InChIInChI=1S/C22H21NO7/c1-12-5-7-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-6-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyXLGDURIMMZQQDP-CYBMUJFWSA-N
XLogP3.30
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384426
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729876
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384446
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384405
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384410
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730167
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877254

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 9384423) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is COc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is XLGDURIMMZQQDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21NO7/c1-12-5-7-17-15(9-12)16(24)11-20(30-17)22(26)29-13(2)21(25)23-14-6-8-18(27-3)19(10-14)28-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9384423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).