[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

C16H15ClO4 — CID 7419213

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C16H15ClO4/c1-9-8-14(10(2)20-9)16(19)21-11(3)15(18)12-4-6-13(17)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyZGTKDKPJEHHUMS-NSHDSACASA-N
MW306.75 g/mol
LogP3.98
Rot. Bonds4

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 7419213) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
PubChem CID7419213
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C16H15ClO4/c1-9-8-14(10(2)20-9)16(19)21-11(3)15(18)12-4-6-13(17)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyZGTKDKPJEHHUMS-NSHDSACASA-N
XLogP3.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584735
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2146262
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (CID 7419213) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)c(C)o1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is ZGTKDKPJEHHUMS-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClO4/c1-9-8-14(10(2)20-9)16(19)21-11(3)15(18)12-4-6-13(17)7-5-12/h4-8,11H,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 7419213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).