1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene

C17H16ClNO4 — CID 6035841

IUPAC1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-2-22-17-11-13(8-9-19(20)21)6-7-16(17)23-12-14-4-3-5-15(18)10-14/h3-11H,2,12H2,1H3/b9-8+
InChIKeyXPHQQMVPOLOUQB-CMDGGOBGSA-N
MW333.77 g/mol
LogP4.57
Rot. Bonds7

About 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene

1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene (PubChem CID 6035841) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
PubChem CID6035841
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-2-22-17-11-13(8-9-19(20)21)6-7-16(17)23-12-14-4-3-5-15(18)10-14/h3-11H,2,12H2,1H3/b9-8+
InChIKeyXPHQQMVPOLOUQB-CMDGGOBGSA-N
XLogP4.57
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.57
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

1-(2-ethoxyethoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 86730339
1-(3-methoxypropoxy)-4-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 86730354
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126041450
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
1-methoxy-2-[(4-methoxyphenyl)methoxy]-4-[(E)-2-nitroethenyl]benzene
CID 10946993
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methylbutanamide
CID 1020788
(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667461
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
2-[(3,4-dichlorophenyl)methoxy]-1-ethoxy-3-iodo-5-[(Z)-2-nitroethenyl]benzene
CID 126093911

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene (CID 6035841) is 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene is CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is XPHQQMVPOLOUQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-2-22-17-11-13(8-9-19(20)21)6-7-16(17)23-12-14-4-3-5-15(18)10-14/h3-11H,2,12H2,1H3/b9-8+.
What are the key properties of 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene?
1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 333.77 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methoxy]-2-ethoxy-4-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 6035841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).