2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene

C17H14Cl2INO4 — CID 126093911

IUPAC2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
SMILESCCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2INO4/c1-2-24-16-9-11(5-6-21(22)23)8-15(20)17(16)25-10-12-3-4-13(18)14(19)7-12/h3-9H,2,10H2,1H3/b6-5-
InChIKeyBPDNRVBHQGEEBX-WAYWQWQTSA-N
MW494.11 g/mol
LogP5.82
Rot. Bonds7

About 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene

2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene (PubChem CID 126093911) has the molecular formula C17H14Cl2INO4 and a molecular weight of 494.11 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
PubChem CID126093911
Molecular FormulaC17H14Cl2INO4
Molecular Weight494.11 g/mol
Exact Mass492.93
IUPAC Name2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
SMILESCCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2INO4/c1-2-24-16-9-11(5-6-21(22)23)8-15(20)17(16)25-10-12-3-4-13(18)14(19)7-12/h3-9H,2,10H2,1H3/b6-5-
InChIKeyBPDNRVBHQGEEBX-WAYWQWQTSA-N
XLogP5.82
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.11
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-ethoxy-6-iodo-4-[(Z)-2-nitroethenyl]phenol
CID 2179477
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
(5Z)-3-butyl-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060164
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
CID 6035841
(5E)-3-(3-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126100114
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]benzaldehyde
CID 1342243
(NZ)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]hydroxylamine
CID 91689806
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377851
(1R,2R,6S,7R)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413539

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene?
The IUPAC name of 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene (CID 126093911) is 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene is CCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene?
The InChIKey is BPDNRVBHQGEEBX-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H14Cl2INO4/c1-2-24-16-9-11(5-6-21(22)23)8-15(20)17(16)25-10-12-3-4-13(18)14(19)7-12/h3-9H,2,10H2,1H3/b6-5-.
What are the key properties of 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene?
2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene has a molecular weight of 494.11 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene is sourced from PubChem (CID 126093911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).