(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one

C27H20O — CID 6261330

IUPAC(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CC/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C27H20O/c28-27-25(17-19-9-11-21-5-1-3-7-23(21)15-19)13-14-26(27)18-20-10-12-22-6-2-4-8-24(22)16-20/h1-12,15-18H,13-14H2/b25-17+,26-18+
InChIKeyRECLYTIMHFKAFC-RPCRKUJJSA-N
MW360.46 g/mol
LogP6.82
Rot. Bonds2

About (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one

(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one (PubChem CID 6261330) has the molecular formula C27H20O and a molecular weight of 360.46 g/mol. Its IUPAC name is (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one
PubChem CID6261330
Molecular FormulaC27H20O
Molecular Weight360.46 g/mol
Exact Mass360.15
IUPAC Name(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc3ccccc3c2)CC/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C27H20O/c28-27-25(17-19-9-11-21-5-1-3-7-23(21)15-19)13-14-26(27)18-20-10-12-22-6-2-4-8-24(22)16-20/h1-12,15-18H,13-14H2/b25-17+,26-18+
InChIKeyRECLYTIMHFKAFC-RPCRKUJJSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one (CID 6261330) is (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one is O=C1/C(=C/c2ccc3ccccc3c2)CC/C1=C\c1ccc2ccccc2c1.
What is the InChIKey of (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one?
The InChIKey is RECLYTIMHFKAFC-RPCRKUJJSA-N. The full InChI is InChI=1S/C27H20O/c28-27-25(17-19-9-11-21-5-1-3-7-23(21)15-19)13-14-26(27)18-20-10-12-22-6-2-4-8-24(22)16-20/h1-12,15-18H,13-14H2/b25-17+,26-18+.
What are the key properties of (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one?
(2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one has a molecular weight of 360.46 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis(naphthalen-2-ylmethylidene)cyclopentan-1-one is sourced from PubChem (CID 6261330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).