[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate

C17H15NO6 — CID 19165949

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C17H15NO6/c1-22-14-6-4-3-5-13(14)17(19)24-15-8-7-12(9-10-18(20)21)11-16(15)23-2/h3-11H,1-2H3/b10-9+
InChIKeyGJLRENYZFQMXLA-MDZDMXLPSA-N
MW329.31 g/mol
LogP3.17
Rot. Bonds6

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate (PubChem CID 19165949) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
PubChem CID19165949
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C17H15NO6/c1-22-14-6-4-3-5-13(14)17(19)24-15-8-7-12(9-10-18(20)21)11-16(15)23-2/h3-11H,1-2H3/b10-9+
InChIKeyGJLRENYZFQMXLA-MDZDMXLPSA-N
XLogP3.17
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate (CID 19165949) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate?
The InChIKey is GJLRENYZFQMXLA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-14-6-4-3-5-13(14)17(19)24-15-8-7-12(9-10-18(20)21)11-16(15)23-2/h3-11H,1-2H3/b10-9+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 19165949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).