[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate

C23H21NO5 — CID 8909413

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C23H21NO5/c1-14-6-7-18(13-15(14)2)21(25)16(3)29-23(27)17-8-10-19(11-9-17)24-22(26)20-5-4-12-28-20/h4-13,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyCHNJXWPINLMHNR-INIZCTEOSA-N
MW391.42 g/mol
LogP4.58
Rot. Bonds6

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate (PubChem CID 8909413) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
PubChem CID8909413
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C23H21NO5/c1-14-6-7-18(13-15(14)2)21(25)16(3)29-23(27)17-8-10-19(11-9-17)24-22(26)20-5-4-12-28-20/h4-13,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyCHNJXWPINLMHNR-INIZCTEOSA-N
XLogP4.58
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 40642570
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993290
(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 761866
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993265
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909697
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 55422783
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8946163
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
CID 51045899
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate (CID 8909413) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The InChIKey is CHNJXWPINLMHNR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-6-7-18(13-15(14)2)21(25)16(3)29-23(27)17-8-10-19(11-9-17)24-22(26)20-5-4-12-28-20/h4-13,16H,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate has a molecular weight of 391.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 8909413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).