methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate

C16H18ClNO4 — CID 10936218

IUPACmethyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C(C)(C)C)c2c1OCC=C2
InChIInChI=1S/C16H18ClNO4/c1-16(2,3)15(20)18-12-9-6-5-7-22-13(9)10(8-11(12)17)14(19)21-4/h5-6,8H,7H2,1-4H3,(H,18,20)
InChIKeyCSBFVLVEDYZBPV-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.52
Rot. Bonds2

About methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate

methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate (PubChem CID 10936218) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate
PubChem CID10936218
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C(C)(C)C)c2c1OCC=C2
InChIInChI=1S/C16H18ClNO4/c1-16(2,3)15(20)18-12-9-6-5-7-22-13(9)10(8-11(12)17)14(19)21-4/h5-6,8H,7H2,1-4H3,(H,18,20)
InChIKeyCSBFVLVEDYZBPV-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate
CID 15832148
methyl 5-chloro-2H-chromene-8-carboxylate
CID 47003519
methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
CID 19853900
N-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 59829116
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 4-acetamido-5-chloro-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 10756459
methyl 1-acetamido-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxylate
CID 15136047
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
CID 38239611
methyl 4-acetamido-5-chloro-1-benzofuran-7-carboxylate
CID 11108337
methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
CID 19379151

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate?
The IUPAC name of methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate (CID 10936218) is methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate is COC(=O)c1cc(Cl)c(NC(=O)C(C)(C)C)c2c1OCC=C2.
What is the InChIKey of methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate?
The InChIKey is CSBFVLVEDYZBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-16(2,3)15(20)18-12-9-6-5-7-22-13(9)10(8-11(12)17)14(19)21-4/h5-6,8H,7H2,1-4H3,(H,18,20).
What are the key properties of methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate?
methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(2,2-dimethylpropanoylamino)-2H-chromene-8-carboxylate is sourced from PubChem (CID 10936218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).