(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one

C28H22O — CID 177492356

IUPAC(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc2c3c(cccc13)CC2)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C28H22O/c1-17(22-14-12-20-10-8-18-4-2-6-24(22)27(18)20)16-26(29)23-15-13-21-11-9-19-5-3-7-25(23)28(19)21/h2-7,12-16H,8-11H2,1H3/b17-16+
InChIKeyCPRNYBAUTOKKFX-WUKNDPDISA-N
MW374.48 g/mol
LogP6.48
Rot. Bonds3

About (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one

(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one (PubChem CID 177492356) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
PubChem CID177492356
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc2c3c(cccc13)CC2)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C28H22O/c1-17(22-14-12-20-10-8-18-4-2-6-24(22)27(18)20)16-26(29)23-15-13-21-11-9-19-5-3-7-25(23)28(19)21/h2-7,12-16H,8-11H2,1H3/b17-16+
InChIKeyCPRNYBAUTOKKFX-WUKNDPDISA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one?
The IUPAC name of (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one (CID 177492356) is (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one is C/C(=C\C(=O)c1ccc2c3c(cccc13)CC2)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one?
The InChIKey is CPRNYBAUTOKKFX-WUKNDPDISA-N. The full InChI is InChI=1S/C28H22O/c1-17(22-14-12-20-10-8-18-4-2-6-24(22)27(18)20)16-26(29)23-15-13-21-11-9-19-5-3-7-25(23)28(19)21/h2-7,12-16H,8-11H2,1H3/b17-16+.
What are the key properties of (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one?
(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one has a molecular weight of 374.48 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one is sourced from PubChem (CID 177492356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).