1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene

C31H42N2O4 — CID 123871999

IUPAC1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
SMILES[C-]#[N+]c1ccc(/C=C/c2cc(OCC(CC)CCCC)c([N+](=O)[O-])cc2OCC(CC)CCCC)cc1
InChIInChI=1S/C31H42N2O4/c1-6-10-12-24(8-3)22-36-30-21-29(33(34)35)31(37-23-25(9-4)13-11-7-2)20-27(30)17-14-26-15-18-28(32-5)19-16-26/h14-21,24-25H,6-13,22-23H2,1-4H3/b17-14+
InChIKeyQJGDTAXFOVXQIW-SAPNQHFASA-N
MW506.69 g/mol
LogP9.51
Rot. Bonds17

About 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene

1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene (PubChem CID 123871999) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
PubChem CID123871999
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
SMILES[C-]#[N+]c1ccc(/C=C/c2cc(OCC(CC)CCCC)c([N+](=O)[O-])cc2OCC(CC)CCCC)cc1
InChIInChI=1S/C31H42N2O4/c1-6-10-12-24(8-3)22-36-30-21-29(33(34)35)31(37-23-25(9-4)13-11-7-2)20-27(30)17-14-26-15-18-28(32-5)19-16-26/h14-21,24-25H,6-13,22-23H2,1-4H3/b17-14+
InChIKeyQJGDTAXFOVXQIW-SAPNQHFASA-N
XLogP9.51
TPSA65.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 143348020
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 101392914
4-[2-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
5-[(E)-2-[2-(2-ethylhexoxy)-5-methoxy-4-[(E)-2-(5-pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaenyl)ethenyl]phenyl]ethenyl]pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaene
CID 100987707
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene (CID 123871999) is 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene?
The canonical SMILES for 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene is [C-]#[N+]c1ccc(/C=C/c2cc(OCC(CC)CCCC)c([N+](=O)[O-])cc2OCC(CC)CCCC)cc1.
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene?
The InChIKey is QJGDTAXFOVXQIW-SAPNQHFASA-N. The full InChI is InChI=1S/C31H42N2O4/c1-6-10-12-24(8-3)22-36-30-21-29(33(34)35)31(37-23-25(9-4)13-11-7-2)20-27(30)17-14-26-15-18-28(32-5)19-16-26/h14-21,24-25H,6-13,22-23H2,1-4H3/b17-14+.
What are the key properties of 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene?
1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene has a molecular weight of 506.69 g/mol, XLogP of 9.51, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene is sourced from PubChem (CID 123871999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).