1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene

C40H49NO4 — CID 177421648

IUPAC1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene
SMILESC#Cc1ccc(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3ccc([N+](=O)[O-])cc3)cc2OCCCCCCCC)cc1
InChIInChI=1S/C40H49NO4/c1-4-7-9-11-13-15-29-44-39-32-37(26-22-35-23-27-38(28-24-35)41(42)43)40(45-30-16-14-12-10-8-5-2)31-36(39)25-21-34-19-17-33(6-3)18-20-34/h3,17-28,31-32H,4-5,7-16,29-30H2,1-2H3/b25-21+,26-22+
InChIKeySOSAMTSBAWKTTF-CDTUYSNOSA-N
MW607.84 g/mol
LogP11.40
Rot. Bonds21

About 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene

1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene (PubChem CID 177421648) has the molecular formula C40H49NO4 and a molecular weight of 607.84 g/mol. Its IUPAC name is 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene
PubChem CID177421648
Molecular FormulaC40H49NO4
Molecular Weight607.84 g/mol
Exact Mass607.37
IUPAC Name1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene
SMILESC#Cc1ccc(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3ccc([N+](=O)[O-])cc3)cc2OCCCCCCCC)cc1
InChIInChI=1S/C40H49NO4/c1-4-7-9-11-13-15-29-44-39-32-37(26-22-35-23-27-38(28-24-35)41(42)43)40(45-30-16-14-12-10-8-5-2)31-36(39)25-21-34-19-17-33(6-3)18-20-34/h3,17-28,31-32H,4-5,7-16,29-30H2,1-2H3/b25-21+,26-22+
InChIKeySOSAMTSBAWKTTF-CDTUYSNOSA-N
XLogP11.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
CID 11655552
trimethyl-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]silane
CID 10627055
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
2-decoxy-5-nitrobenzaldehyde
CID 25058968
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 101211354
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1-nitro-4-octadecoxybenzene
CID 4258205
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene?
The IUPAC name of 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene (CID 177421648) is 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene.
What is the SMILES notation for 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene?
The canonical SMILES for 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene is C#Cc1ccc(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3ccc([N+](=O)[O-])cc3)cc2OCCCCCCCC)cc1.
What is the InChIKey of 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene?
The InChIKey is SOSAMTSBAWKTTF-CDTUYSNOSA-N. The full InChI is InChI=1S/C40H49NO4/c1-4-7-9-11-13-15-29-44-39-32-37(26-22-35-23-27-38(28-24-35)41(42)43)40(45-30-16-14-12-10-8-5-2)31-36(39)25-21-34-19-17-33(6-3)18-20-34/h3,17-28,31-32H,4-5,7-16,29-30H2,1-2H3/b25-21+,26-22+.
What are the key properties of 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene?
1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene has a molecular weight of 607.84 g/mol, XLogP of 11.40, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene is sourced from PubChem (CID 177421648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).