(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate

C20H16F3NO5 — CID 134956605

IUPAC(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate
SMILESCOc1ccc(OC(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H16F3NO5/c1-28-12-3-5-13(6-4-12)29-20(25)11-2-7-14(19(8-11)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
InChIKeyRJYSXLYFWHUSRK-KUHUBIRLSA-N
MW407.34 g/mol
LogP4.17
Rot. Bonds5

About (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate

(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate (PubChem CID 134956605) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate
PubChem CID134956605
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate
SMILESCOc1ccc(OC(=O)C2=CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H16F3NO5/c1-28-12-3-5-13(6-4-12)29-20(25)11-2-7-14(19(8-11)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
InChIKeyRJYSXLYFWHUSRK-KUHUBIRLSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', '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)cyclohexene-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate (CID 134956605) is (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate is COc1ccc(OC(=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)cyclohexene-1-carboxylate?
The InChIKey is RJYSXLYFWHUSRK-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-28-12-3-5-13(6-4-12)29-20(25)11-2-7-14(19(8-11)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)cyclohexene-1-carboxylate?
(4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate has a molecular weight of 407.34 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 (4-methoxyphenyl) (4R,5S)-5-nitro-4-(2,4,5-trifluorophenyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 134956605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).