(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate

C20H21NO6 — CID 14348493

IUPAC(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
SMILESCC(COCc1ccccc1)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO6/c1-15(12-26-13-16-5-3-2-4-6-16)19(22)11-20(23)27-14-17-7-9-18(10-8-17)21(24)25/h2-10,15H,11-14H2,1H3
InChIKeyAGRYSQOWLVIQFV-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.45
Rot. Bonds10

About (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate

(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate (PubChem CID 14348493) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
PubChem CID14348493
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
SMILESCC(COCc1ccccc1)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO6/c1-15(12-26-13-16-5-3-2-4-6-16)19(22)11-20(23)27-14-17-7-9-18(10-8-17)21(24)25/h2-10,15H,11-14H2,1H3
InChIKeyAGRYSQOWLVIQFV-UHFFFAOYSA-N
XLogP3.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
CID 88758133
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
CID 23404392
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
CID 71366688
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 101107060
benzyl (2S)-2-[[(2R)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 10992642

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate (CID 14348493) is (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate is CC(COCc1ccccc1)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate?
The InChIKey is AGRYSQOWLVIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-15(12-26-13-16-5-3-2-4-6-16)19(22)11-20(23)27-14-17-7-9-18(10-8-17)21(24)25/h2-10,15H,11-14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate?
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate has a molecular weight of 371.39 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate is sourced from PubChem (CID 14348493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).