1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione

C27H20O2 — CID 86098447

IUPAC1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc2ccccc2c1)CC(=O)C=Cc1ccc2ccccc2c1
InChIInChI=1S/C27H20O2/c28-26(15-11-20-9-13-22-5-1-3-7-24(22)17-20)19-27(29)16-12-21-10-14-23-6-2-4-8-25(23)18-21/h1-18H,19H2
InChIKeyXPVJEPBZNQDSHS-UHFFFAOYSA-N
MW376.46 g/mol
LogP6.25
Rot. Bonds6

About 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione

1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione (PubChem CID 86098447) has the molecular formula C27H20O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
PubChem CID86098447
Molecular FormulaC27H20O2
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc2ccccc2c1)CC(=O)C=Cc1ccc2ccccc2c1
InChIInChI=1S/C27H20O2/c28-26(15-11-20-9-13-22-5-1-3-7-24(22)17-20)19-27(29)16-12-21-10-14-23-6-2-4-8-25(23)18-21/h1-18H,19H2
InChIKeyXPVJEPBZNQDSHS-UHFFFAOYSA-N
XLogP6.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
(E)-3-naphthalen-2-ylprop-2-enehydrazide
CID 70290410
2-(3-naphthalen-2-ylprop-2-enoylamino)acetic acid
CID 175036011
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
2-naphthalen-2-ylethenol
CID 67195423
5-(2,3-dihydronaphthalen-2-yl)-1-naphthalen-2-ylpent-1-en-3-one
CID 76809562
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate
CID 173100173

Frequently Asked Questions

What is the IUPAC name of 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione (CID 86098447) is 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc2ccccc2c1)CC(=O)C=Cc1ccc2ccccc2c1.
What is the InChIKey of 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione?
The InChIKey is XPVJEPBZNQDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2/c28-26(15-11-20-9-13-22-5-1-3-7-24(22)17-20)19-27(29)16-12-21-10-14-23-6-2-4-8-25(23)18-21/h1-18H,19H2.
What are the key properties of 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione?
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione has a molecular weight of 376.46 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 86098447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).