[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C19H16ClNO4 — CID 8739005

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)oc2ccccc12
InChIInChI=1S/C19H16ClNO4/c1-11-13-7-3-6-10-16(13)25-17(11)19(23)24-12(2)18(22)21-15-9-5-4-8-14(15)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyCOJKEBOYNOKIEN-LBPRGKRZSA-N
MW357.79 g/mol
LogP4.58
Rot. Bonds4

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8739005) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8739005
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)oc2ccccc12
InChIInChI=1S/C19H16ClNO4/c1-11-13-7-3-6-10-16(13)25-17(11)19(23)24-12(2)18(22)21-15-9-5-4-8-14(15)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyCOJKEBOYNOKIEN-LBPRGKRZSA-N
XLogP4.58
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736680
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 55420447
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506294
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624889
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2639610

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 8739005) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)oc2ccccc12.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is COJKEBOYNOKIEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-11-13-7-3-6-10-16(13)25-17(11)19(23)24-12(2)18(22)21-15-9-5-4-8-14(15)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8739005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).