[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate

C18H13NO6 — CID 718403

IUPAC[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H13NO6/c1-23-16-10-12(8-9-19(21)22)6-7-15(16)25-18(20)17-11-13-4-2-3-5-14(13)24-17/h2-11H,1H3
InChIKeyOJHXPQRCFGSRTM-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.91
Rot. Bonds5

About [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate

[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate (PubChem CID 718403) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
PubChem CID718403
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H13NO6/c1-23-16-10-12(8-9-19(21)22)6-7-15(16)25-18(20)17-11-13-4-2-3-5-14(13)24-17/h2-11H,1H3
InChIKeyOJHXPQRCFGSRTM-UHFFFAOYSA-N
XLogP3.91
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.91
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-methoxybenzoate
CID 19165949
[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-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[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
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate (CID 718403) is [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate is COc1cc(C=C[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate?
The InChIKey is OJHXPQRCFGSRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-23-16-10-12(8-9-19(21)22)6-7-15(16)25-18(20)17-11-13-4-2-3-5-14(13)24-17/h2-11H,1H3.
What are the key properties of [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate?
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 718403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).