[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C20H20ClNO5 — CID 7718473

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClNO5/c1-12(18(23)13-5-7-14(8-6-13)20(2,3)4)27-19(24)16-10-9-15(22(25)26)11-17(16)21/h5-12H,1-4H3/t12-/m1/s1
InChIKeyNGINUOJXHBNQBK-GFCCVEGCSA-N
MW389.84 g/mol
LogP4.97
Rot. Bonds5

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7718473) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7718473
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClNO5/c1-12(18(23)13-5-7-14(8-6-13)20(2,3)4)27-19(24)16-10-9-15(22(25)26)11-17(16)21/h5-12H,1-4H3/t12-/m1/s1
InChIKeyNGINUOJXHBNQBK-GFCCVEGCSA-N
XLogP4.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 3928448
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718488
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7718473) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is NGINUOJXHBNQBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-12(18(23)13-5-7-14(8-6-13)20(2,3)4)27-19(24)16-10-9-15(22(25)26)11-17(16)21/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 389.84 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).