(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione

C19H18FNO5 — CID 142751401

IUPAC(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@](F)(C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18FNO5/c1-13(22)19(20,18(23)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyOLBLYEZATCYMEQ-IEBWSBKVSA-N
MW359.35 g/mol
LogP3.24
Rot. Bonds8

About (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione

(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione (PubChem CID 142751401) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
PubChem CID142751401
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])[C@](F)(C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H18FNO5/c1-13(22)19(20,18(23)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1
InChIKeyOLBLYEZATCYMEQ-IEBWSBKVSA-N
XLogP3.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione (CID 142751401) is (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione is COc1ccc([C@@H](C[N+](=O)[O-])[C@](F)(C(C)=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
The InChIKey is OLBLYEZATCYMEQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-13(22)19(20,18(23)15-6-4-3-5-7-15)17(12-21(24)25)14-8-10-16(26-2)11-9-14/h3-11,17H,12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione?
(2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione has a molecular weight of 359.35 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 142751401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).