ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate

C20H23NO4 — CID 101207472

IUPACethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(C)=CC(C)=C[C@@]2(C)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO4/c1-5-25-19(22)16-17-13(3)10-12(2)11-20(17,4)18(16)14-6-8-15(9-7-14)21(23)24/h6-11,16-18H,5H2,1-4H3/t16-,17-,18+,20-/m1/s1
InChIKeyRSQUWTMIVQKIGN-FTEYMNFISA-N
MW341.41 g/mol
LogP4.40
Rot. Bonds4

About ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate

ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate (PubChem CID 101207472) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
PubChem CID101207472
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(C)=CC(C)=C[C@@]2(C)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO4/c1-5-25-19(22)16-17-13(3)10-12(2)11-20(17,4)18(16)14-6-8-15(9-7-14)21(23)24/h6-11,16-18H,5H2,1-4H3/t16-,17-,18+,20-/m1/s1
InChIKeyRSQUWTMIVQKIGN-FTEYMNFISA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 20712939
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,3S)-1-butyl-3-(4-nitrophenyl)aziridine-2-carboxylate
CID 134985601
ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 177440482
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate (CID 101207472) is ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(C)=CC(C)=C[C@@]2(C)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate?
The InChIKey is RSQUWTMIVQKIGN-FTEYMNFISA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-25-19(22)16-17-13(3)10-12(2)11-20(17,4)18(16)14-6-8-15(9-7-14)21(23)24/h6-11,16-18H,5H2,1-4H3/t16-,17-,18+,20-/m1/s1.
What are the key properties of ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate?
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate is sourced from PubChem (CID 101207472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).