[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate

C16H14ClNO5 — CID 8738363

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClNO5/c1-10(11-4-3-5-13(8-11)18(20)21)23-16(19)14-9-12(17)6-7-15(14)22-2/h3-10H,1-2H3/t10-/m1/s1
InChIKeyZEZIKQFJDGNZLZ-SNVBAGLBSA-N
MW335.74 g/mol
LogP4.17
Rot. Bonds5

About [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate

[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate (PubChem CID 8738363) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
PubChem CID8738363
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClNO5/c1-10(11-4-3-5-13(8-11)18(20)21)23-16(19)14-9-12(17)6-7-15(14)22-2/h3-10H,1-2H3/t10-/m1/s1
InChIKeyZEZIKQFJDGNZLZ-SNVBAGLBSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 54.17
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

[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
CID 9388117
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 16960543
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate (CID 8738363) is [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is ZEZIKQFJDGNZLZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-10(11-4-3-5-13(8-11)18(20)21)23-16(19)14-9-12(17)6-7-15(14)22-2/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate?
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 335.74 g/mol, XLogP of 4.17, 5 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] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 8738363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).