[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

C21H18ClNO5 — CID 9310221

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1
InChIInChI=1S/C21H18ClNO5/c1-11-4-6-16(12(2)8-11)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)5-7-18(15)28-19/h4-10,13H,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyIRSOYDMRZUQZSW-ZDUSSCGKSA-N
MW399.83 g/mol
LogP4.25
Rot. Bonds4

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 9310221) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID9310221
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1
InChIInChI=1S/C21H18ClNO5/c1-11-4-6-16(12(2)8-11)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)5-7-18(15)28-19/h4-10,13H,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyIRSOYDMRZUQZSW-ZDUSSCGKSA-N
XLogP4.25
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384405
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877254
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384426
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310281
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310224
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (CID 9310221) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is IRSOYDMRZUQZSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-11-4-6-16(12(2)8-11)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)5-7-18(15)28-19/h4-10,13H,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9310221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).