2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione

C40H40O4 — CID 122368079

IUPAC2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
SMILESCCCCCOc1ccc(/C=C/c2ccc3c(c2)C(=O)c2cc(/C=C/c4ccc(OCCCCC)cc4)ccc2C3=O)cc1
InChIInChI=1S/C40H40O4/c1-3-5-7-25-43-33-19-13-29(14-20-33)9-11-31-17-23-35-37(27-31)40(42)38-28-32(18-24-36(38)39(35)41)12-10-30-15-21-34(22-16-30)44-26-8-6-4-2/h9-24,27-28H,3-8,25-26H2,1-2H3/b11-9+,12-10+
InChIKeyWKPKNKUKNPGBET-WGDLNXRISA-N
MW584.76 g/mol
LogP9.94
Rot. Bonds14

About 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione

2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione (PubChem CID 122368079) has the molecular formula C40H40O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
PubChem CID122368079
Molecular FormulaC40H40O4
Molecular Weight584.76 g/mol
Exact Mass584.29
IUPAC Name2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
SMILESCCCCCOc1ccc(/C=C/c2ccc3c(c2)C(=O)c2cc(/C=C/c4ccc(OCCCCC)cc4)ccc2C3=O)cc1
InChIInChI=1S/C40H40O4/c1-3-5-7-25-43-33-19-13-29(14-20-33)9-11-31-17-23-35-37(27-31)40(42)38-28-32(18-24-36(38)39(35)41)12-10-30-15-21-34(22-16-30)44-26-8-6-4-2/h9-24,27-28H,3-8,25-26H2,1-2H3/b11-9+,12-10+
InChIKeyWKPKNKUKNPGBET-WGDLNXRISA-N
XLogP9.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
2-octadecoxytetracene-5,12-dione
CID 19812763
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione?
The IUPAC name of 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione (CID 122368079) is 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione.
What is the SMILES notation for 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione?
The canonical SMILES for 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione is CCCCCOc1ccc(/C=C/c2ccc3c(c2)C(=O)c2cc(/C=C/c4ccc(OCCCCC)cc4)ccc2C3=O)cc1.
What is the InChIKey of 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione?
The InChIKey is WKPKNKUKNPGBET-WGDLNXRISA-N. The full InChI is InChI=1S/C40H40O4/c1-3-5-7-25-43-33-19-13-29(14-20-33)9-11-31-17-23-35-37(27-31)40(42)38-28-32(18-24-36(38)39(35)41)12-10-30-15-21-34(22-16-30)44-26-8-6-4-2/h9-24,27-28H,3-8,25-26H2,1-2H3/b11-9+,12-10+.
What are the key properties of 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione?
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione has a molecular weight of 584.76 g/mol, XLogP of 9.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione is sourced from PubChem (CID 122368079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).