[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate

C19H21NO5 — CID 9060375

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO5/c1-13(2)15-7-9-18(10-8-15)24-12-19(21)25-14(3)16-5-4-6-17(11-16)20(22)23/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1
InChIKeyNQQHZKQEMRMGPV-CQSZACIVSA-N
MW343.38 g/mol
LogP4.40
Rot. Bonds7

About [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate

[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 9060375) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID9060375
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO5/c1-13(2)15-7-9-18(10-8-15)24-12-19(21)25-14(3)16-5-4-6-17(11-16)20(22)23/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1
InChIKeyNQQHZKQEMRMGPV-CQSZACIVSA-N
XLogP4.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.40
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'}

Analyze [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18273363
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727377
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate (CID 9060375) is [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is NQQHZKQEMRMGPV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(2)15-7-9-18(10-8-15)24-12-19(21)25-14(3)16-5-4-6-17(11-16)20(22)23/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate?
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 343.38 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 9060375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).