(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate

C19H19NO4 — CID 14826583

IUPAC(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate
SMILESC=C(C)C[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(2)12-16(15-6-4-3-5-7-15)13-19(21)24-18-10-8-17(9-11-18)20(22)23/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1
InChIKeyAXIIZHNAJOYSJI-INIZCTEOSA-N
MW325.36 g/mol
LogP4.64
Rot. Bonds7

About (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate

(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate (PubChem CID 14826583) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate
PubChem CID14826583
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate
SMILESC=C(C)C[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(2)12-16(15-6-4-3-5-7-15)13-19(21)24-18-10-8-17(9-11-18)20(22)23/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1
InChIKeyAXIIZHNAJOYSJI-INIZCTEOSA-N
XLogP4.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate?
The IUPAC name of (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate (CID 14826583) is (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate.
What is the SMILES notation for (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate?
The canonical SMILES for (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate is C=C(C)C[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate?
The InChIKey is AXIIZHNAJOYSJI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(2)12-16(15-6-4-3-5-7-15)13-19(21)24-18-10-8-17(9-11-18)20(22)23/h3-11,16H,1,12-13H2,2H3/t16-/m0/s1.
What are the key properties of (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate?
(4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate has a molecular weight of 325.36 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3S)-5-methyl-3-phenylhex-5-enoate is sourced from PubChem (CID 14826583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).