2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one

C29H24O — CID 4607317

IUPAC2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one
SMILESO=C1C(=Cc2ccc3ccccc3c2)CCCCC1=Cc1ccc2ccccc2c1
InChIInChI=1S/C29H24O/c30-29-27(19-21-13-15-23-7-1-3-9-25(23)17-21)11-5-6-12-28(29)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20H,5-6,11-12H2
InChIKeyHFPORCISQALJDR-UHFFFAOYSA-N
MW388.51 g/mol
LogP7.60
Rot. Bonds2

About 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one

2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one (PubChem CID 4607317) has the molecular formula C29H24O and a molecular weight of 388.51 g/mol. Its IUPAC name is 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one.

Molecular Properties

Compound Name2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one
PubChem CID4607317
Molecular FormulaC29H24O
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Name2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one
SMILESO=C1C(=Cc2ccc3ccccc3c2)CCCCC1=Cc1ccc2ccccc2c1
InChIInChI=1S/C29H24O/c30-29-27(19-21-13-15-23-7-1-3-9-25(23)17-21)11-5-6-12-28(29)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20H,5-6,11-12H2
InChIKeyHFPORCISQALJDR-UHFFFAOYSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 57.60
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 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one?
The IUPAC name of 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one (CID 4607317) is 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one.
What is the SMILES notation for 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one?
The canonical SMILES for 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one is O=C1C(=Cc2ccc3ccccc3c2)CCCCC1=Cc1ccc2ccccc2c1.
What is the InChIKey of 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one?
The InChIKey is HFPORCISQALJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O/c30-29-27(19-21-13-15-23-7-1-3-9-25(23)17-21)11-5-6-12-28(29)20-22-14-16-24-8-2-4-10-26(24)18-22/h1-4,7-10,13-20H,5-6,11-12H2.
What are the key properties of 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one?
2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one has a molecular weight of 388.51 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(naphthalen-2-ylmethylidene)cycloheptan-1-one is sourced from PubChem (CID 4607317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).