2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C20H23NO7 — CID 8666255

IUPAC2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCOc2cc(C)cc(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23NO7/c1-5-26-19-11-16(17(21(23)24)12-18(19)25-4)20(22)28-7-6-27-15-9-13(2)8-14(3)10-15/h8-12H,5-7H2,1-4H3
InChIKeyVIFYQNBUXVXSFK-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.85
Rot. Bonds9

About 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666255) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666255
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCCOc2cc(C)cc(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23NO7/c1-5-26-19-11-16(17(21(23)24)12-18(19)25-4)20(22)28-7-6-27-15-9-13(2)8-14(3)10-15/h8-12H,5-7H2,1-4H3
InChIKeyVIFYQNBUXVXSFK-UHFFFAOYSA-N
XLogP3.85
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666255) is 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCCOc2cc(C)cc(C)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is VIFYQNBUXVXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-5-26-19-11-16(17(21(23)24)12-18(19)25-4)20(22)28-7-6-27-15-9-13(2)8-14(3)10-15/h8-12H,5-7H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 389.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).