phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate

C16H14ClNO4 — CID 11738704

IUPACphenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)Oc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-14-8-6-12(7-9-14)13(11-18(20)21)10-16(19)22-15-4-2-1-3-5-15/h1-9,13H,10-11H2/t13-/m0/s1
InChIKeyQCOWGCWJAZZNNK-ZDUSSCGKSA-N
MW319.74 g/mol
LogP3.70
Rot. Bonds6

About phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate

phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate (PubChem CID 11738704) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Namephenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate
PubChem CID11738704
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namephenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)Oc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-14-8-6-12(7-9-14)13(11-18(20)21)10-16(19)22-15-4-2-1-3-5-15/h1-9,13H,10-11H2/t13-/m0/s1
InChIKeyQCOWGCWJAZZNNK-ZDUSSCGKSA-N
XLogP3.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate?
The IUPAC name of phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate (CID 11738704) is phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate.
What is the SMILES notation for phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate?
The canonical SMILES for phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate is O=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)Oc1ccccc1.
What is the InChIKey of phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate?
The InChIKey is QCOWGCWJAZZNNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-14-8-6-12(7-9-14)13(11-18(20)21)10-16(19)22-15-4-2-1-3-5-15/h1-9,13H,10-11H2/t13-/m0/s1.
What are the key properties of phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate?
phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate has a molecular weight of 319.74 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R)-3-(4-chlorophenyl)-4-nitrobutanoate is sourced from PubChem (CID 11738704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).