1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene

C17H17NO4 — CID 71624359

IUPAC1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESCCOc1cccc(/C=C/[N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-2-21-16-10-6-9-15(11-12-18(19)20)17(16)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b12-11+
InChIKeyDNNODASZGRODBH-VAWYXSNFSA-N
MW299.33 g/mol
LogP3.91
Rot. Bonds7

About 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene

1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (PubChem CID 71624359) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
PubChem CID71624359
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESCCOc1cccc(/C=C/[N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-2-21-16-10-6-9-15(11-12-18(19)20)17(16)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b12-11+
InChIKeyDNNODASZGRODBH-VAWYXSNFSA-N
XLogP3.91
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
2-[2-ethoxy-6-[(Z)-2-nitroethenyl]phenoxy]acetate
CID 7476954
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
2-ethoxy-6-(2-nitroethenyl)phenol
CID 2758749
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
1,2-diethoxy-3-(2-phenylethenyl)benzene
CID 67865300
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
CID 14164851

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The IUPAC name of 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (CID 71624359) is 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.
What is the SMILES notation for 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The canonical SMILES for 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene is CCOc1cccc(/C=C/[N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The InChIKey is DNNODASZGRODBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-21-16-10-6-9-15(11-12-18(19)20)17(16)22-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b12-11+.
What are the key properties of 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene has a molecular weight of 299.33 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene is sourced from PubChem (CID 71624359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).