[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate

C17H15NO5 — CID 19170376

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H15NO5/c1-12-4-3-5-14(10-12)17(19)23-15-7-6-13(8-9-18(20)21)11-16(15)22-2/h3-11H,1-2H3/b9-8+
InChIKeyRUZSZZZCGJRMNP-CMDGGOBGSA-N
MW313.31 g/mol
LogP3.47
Rot. Bonds5

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate (PubChem CID 19170376) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
PubChem CID19170376
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C17H15NO5/c1-12-4-3-5-14(10-12)17(19)23-15-7-6-13(8-9-18(20)21)11-16(15)22-2/h3-11H,1-2H3/b9-8+
InChIKeyRUZSZZZCGJRMNP-CMDGGOBGSA-N
XLogP3.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.47
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate (CID 19170376) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate?
The InChIKey is RUZSZZZCGJRMNP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO5/c1-12-4-3-5-14(10-12)17(19)23-15-7-6-13(8-9-18(20)21)11-16(15)22-2/h3-11H,1-2H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate has a molecular weight of 313.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19170376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).