ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate

C28H28N2O9 — CID 163282766

IUPACethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1C2CCCC(Oc3ccc(-c4onc(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21
InChIInChI=1S/C28H28N2O9/c1-3-35-27(31)25-21-5-4-6-23(24(21)25)37-19-11-7-17(8-12-19)26-22(16(2)29-39-26)15-36-28(32)38-20-13-9-18(10-14-20)30(33)34/h7-14,21,23-25H,3-6,15H2,1-2H3
InChIKeyQOTZUPJBBFMJRN-UHFFFAOYSA-N
MW536.54 g/mol
LogP5.63
Rot. Bonds9

About ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate

ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 163282766) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID163282766
Molecular FormulaC28H28N2O9
Molecular Weight536.54 g/mol
Exact Mass536.18
IUPAC Nameethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1C2CCCC(Oc3ccc(-c4onc(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21
InChIInChI=1S/C28H28N2O9/c1-3-35-27(31)25-21-5-4-6-23(24(21)25)37-19-11-7-17(8-12-19)26-22(16(2)29-39-26)15-36-28(32)38-20-13-9-18(10-14-20)30(33)34/h7-14,21,23-25H,3-6,15H2,1-2H3
InChIKeyQOTZUPJBBFMJRN-UHFFFAOYSA-N
XLogP5.63
TPSA140.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 164831246
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745524
propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
CID 155745626
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 155165477
[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
ethyl 2-methyl-4-[4-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylate
CID 155431263
trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180609
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate (CID 163282766) is ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1C2CCCC(Oc3ccc(-c4onc(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21.
What is the InChIKey of ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is QOTZUPJBBFMJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O9/c1-3-35-27(31)25-21-5-4-6-23(24(21)25)37-19-11-7-17(8-12-19)26-22(16(2)29-39-26)15-36-28(32)38-20-13-9-18(10-14-20)30(33)34/h7-14,21,23-25H,3-6,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?
ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 536.54 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 163282766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).