[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate

C21H20ClNO4 — CID 55443951

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H20ClNO4/c1-12-5-4-6-13(2)19(12)23-20(24)14(3)27-21(25)16-9-15-10-17(22)7-8-18(15)26-11-16/h4-10,14H,11H2,1-3H3,(H,23,24)
InChIKeyLWICYVRDEKHVQB-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.30
Rot. Bonds4

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 55443951) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID55443951
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C21H20ClNO4/c1-12-5-4-6-13(2)19(12)23-20(24)14(3)27-21(25)16-9-15-10-17(22)7-8-18(15)26-11-16/h4-10,14H,11H2,1-3H3,(H,23,24)
InChIKeyLWICYVRDEKHVQB-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443843
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443762
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 46641408
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 40754288
[1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 24520821
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443990
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744007
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate (CID 55443951) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is LWICYVRDEKHVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12-5-4-6-13(2)19(12)23-20(24)14(3)27-21(25)16-9-15-10-17(22)7-8-18(15)26-11-16/h4-10,14H,11H2,1-3H3,(H,23,24).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 55443951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).