propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate

C17H16ClNO5 — CID 101379532

IUPACpropan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate
SMILESCC(C)OC(=O)C(O)(c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-11(2)24-16(20)17(21,12-6-4-3-5-7-12)13-8-9-15(19(22)23)14(18)10-13/h3-11,21H,1-2H3
InChIKeyNUEKDAARKGCTQO-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.44
Rot. Bonds5

About propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate

propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 101379532) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate
PubChem CID101379532
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Namepropan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate
SMILESCC(C)OC(=O)C(O)(c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H16ClNO5/c1-11(2)24-16(20)17(21,12-6-4-3-5-7-12)13-8-9-15(19(22)23)14(18)10-13/h3-11,21H,1-2H3
InChIKeyNUEKDAARKGCTQO-UHFFFAOYSA-N
XLogP3.44
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
chloro 2-hydroxy-2,2-diphenylacetate
CID 67237911
1-chloro-2-nitrobenzene;methanol
CID 157371441
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
CID 101356543

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate (CID 101379532) is propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate is CC(C)OC(=O)C(O)(c1ccccc1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is NUEKDAARKGCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-11(2)24-16(20)17(21,12-6-4-3-5-7-12)13-8-9-15(19(22)23)14(18)10-13/h3-11,21H,1-2H3.
What are the key properties of propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate?
propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 349.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-chloro-4-nitrophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 101379532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).