ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate

C22H23NO5 — CID 166440093

IUPACethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-28-22(24)19-14-13-18(15-9-11-17(27-2)12-10-15)21(23(25)26)20(19)16-7-5-4-6-8-16/h4-12,14,18,20-21H,3,13H2,1-2H3/t18-,20+,21-/m0/s1
InChIKeyAMVIXFLHPNVEQE-TYPHKJRUSA-N
MW381.43 g/mol
LogP4.10
Rot. Bonds6

About ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate

ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate (PubChem CID 166440093) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
PubChem CID166440093
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-28-22(24)19-14-13-18(15-9-11-17(27-2)12-10-15)21(23(25)26)20(19)16-7-5-4-6-8-16/h4-12,14,18,20-21H,3,13H2,1-2H3/t18-,20+,21-/m0/s1
InChIKeyAMVIXFLHPNVEQE-TYPHKJRUSA-N
XLogP4.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5S,6S)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166439920
ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
CID 53259142
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
ethyl (3R,4S)-1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 1379104
ethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4289319
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
diethyl 1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 3792591

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate (CID 166440093) is ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc(OC)cc2)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate?
The InChIKey is AMVIXFLHPNVEQE-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-28-22(24)19-14-13-18(15-9-11-17(27-2)12-10-15)21(23(25)26)20(19)16-7-5-4-6-8-16/h4-12,14,18,20-21H,3,13H2,1-2H3/t18-,20+,21-/m0/s1.
What are the key properties of ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate?
ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate is sourced from PubChem (CID 166440093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).