(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one

C20H16O — CID 15507546

IUPAC(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O/c1-15(21)8-2-5-13-20-18-11-6-3-9-16(18)14-17-10-4-7-12-19(17)20/h2-14H,1H3/b8-2+,13-5+
InChIKeyOEUNGPZDZKTTIX-SYTBPBFKSA-N
MW272.35 g/mol
LogP5.15
Rot. Bonds3

About (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one

(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one (PubChem CID 15507546) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one
PubChem CID15507546
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O/c1-15(21)8-2-5-13-20-18-11-6-3-9-16(18)14-17-10-4-7-12-19(17)20/h2-14H,1H3/b8-2+,13-5+
InChIKeyOEUNGPZDZKTTIX-SYTBPBFKSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-[(1Z,3E)-4-phenylbuta-1,3-dienyl]anthracene
CID 101210227
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
9-(2-methylprop-1-enyl)anthracene
CID 59708728
4-anthracen-9-ylbut-3-enamide
CID 170798903
(Z)-4-phenanthren-3-ylbut-3-en-2-one
CID 177398403
(E,2R)-4-anthracen-9-ylbut-3-en-2-ol
CID 102394494
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one (CID 15507546) is (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one is CC(=O)/C=C/C=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one?
The InChIKey is OEUNGPZDZKTTIX-SYTBPBFKSA-N. The full InChI is InChI=1S/C20H16O/c1-15(21)8-2-5-13-20-18-11-6-3-9-16(18)14-17-10-4-7-12-19(17)20/h2-14H,1H3/b8-2+,13-5+.
What are the key properties of (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one?
(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one has a molecular weight of 272.35 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one is sourced from PubChem (CID 15507546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).