(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone

C20H16F3NO4 — CID 134956606

IUPAC(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone
SMILESCOc1ccc(C(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H16F3NO4/c1-28-13-5-2-11(3-6-13)20(25)12-4-7-14(19(8-12)24(26)27)15-9-17(22)18(23)10-16(15)21/h2-6,9-10,14,19H,7-8H2,1H3/t14-,19+/m1/s1
InChIKeyVHKXOVMYSIIQHL-KUHUBIRLSA-N
MW391.35 g/mol
LogP4.44
Rot. Bonds5

About (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone

(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone (PubChem CID 134956606) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone
PubChem CID134956606
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone
SMILESCOc1ccc(C(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H16F3NO4/c1-28-13-5-2-11(3-6-13)20(25)12-4-7-14(19(8-12)24(26)27)15-9-17(22)18(23)10-16(15)21/h2-6,9-10,14,19H,7-8H2,1H3/t14-,19+/m1/s1
InChIKeyVHKXOVMYSIIQHL-KUHUBIRLSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone (CID 134956606) is (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone is COc1ccc(C(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([N+](=O)[O-])C2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone?
The InChIKey is VHKXOVMYSIIQHL-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-28-13-5-2-11(3-6-13)20(25)12-4-7-14(19(8-12)24(26)27)15-9-17(22)18(23)10-16(15)21/h2-6,9-10,14,19H,7-8H2,1H3/t14-,19+/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone?
(4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone has a molecular weight of 391.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]methanone is sourced from PubChem (CID 134956606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).