[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

C20H14ClNO6 — CID 7355757

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO6/c1-12(19(23)14-2-6-15(21)7-3-14)27-20(24)18-11-10-17(28-18)13-4-8-16(9-5-13)22(25)26/h2-12H,1H3/t12-/m1/s1
InChIKeyDHQUKBVFEPUDBE-GFCCVEGCSA-N
MW399.79 g/mol
LogP4.94
Rot. Bonds6

About [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355757) has the molecular formula C20H14ClNO6 and a molecular weight of 399.79 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355757
Molecular FormulaC20H14ClNO6
Molecular Weight399.79 g/mol
Exact Mass399.05
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClNO6/c1-12(19(23)14-2-6-15(21)7-3-14)27-20(24)18-11-10-17(28-18)13-4-8-16(9-5-13)22(25)26/h2-12H,1H3/t12-/m1/s1
InChIKeyDHQUKBVFEPUDBE-GFCCVEGCSA-N
XLogP4.94
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727975
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691580
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691579
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8888314
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355757) is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is C[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is DHQUKBVFEPUDBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H14ClNO6/c1-12(19(23)14-2-6-15(21)7-3-14)27-20(24)18-11-10-17(28-18)13-4-8-16(9-5-13)22(25)26/h2-12H,1H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 399.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).