2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde

C29H24O2 — CID 173466717

IUPAC2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde
SMILESO=Cc1ccc(-c2ccccc2)cc1CC(=O)C1=CCC/C=C\C(c2ccccc2)=C1
InChIInChI=1S/C29H24O2/c30-21-27-17-16-25(23-12-6-2-7-13-23)19-28(27)20-29(31)26-15-9-3-8-14-24(18-26)22-10-4-1-5-11-22/h1-2,4-8,10-19,21H,3,9,20H2/b14-8-,24-18?,26-15?
InChIKeySPHBAAACZOLBHP-CTGYTHQLSA-N
MW404.51 g/mol
LogP6.64
Rot. Bonds6

About 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde

2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde (PubChem CID 173466717) has the molecular formula C29H24O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde.

Molecular Properties

Compound Name2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde
PubChem CID173466717
Molecular FormulaC29H24O2
Molecular Weight404.51 g/mol
Exact Mass404.18
IUPAC Name2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde
SMILESO=Cc1ccc(-c2ccccc2)cc1CC(=O)C1=CCC/C=C\C(c2ccccc2)=C1
InChIInChI=1S/C29H24O2/c30-21-27-17-16-25(23-12-6-2-7-13-23)19-28(27)20-29(31)26-15-9-3-8-14-24(18-26)22-10-4-1-5-11-22/h1-2,4-8,10-19,21H,3,9,20H2/b14-8-,24-18?,26-15?
InChIKeySPHBAAACZOLBHP-CTGYTHQLSA-N
XLogP6.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde?
The IUPAC name of 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde (CID 173466717) is 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde.
What is the SMILES notation for 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde?
The canonical SMILES for 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde is O=Cc1ccc(-c2ccccc2)cc1CC(=O)C1=CCC/C=C\C(c2ccccc2)=C1.
What is the InChIKey of 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde?
The InChIKey is SPHBAAACZOLBHP-CTGYTHQLSA-N. The full InChI is InChI=1S/C29H24O2/c30-21-27-17-16-25(23-12-6-2-7-13-23)19-28(27)20-29(31)26-15-9-3-8-14-24(18-26)22-10-4-1-5-11-22/h1-2,4-8,10-19,21H,3,9,20H2/b14-8-,24-18?,26-15?.
What are the key properties of 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde?
2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde has a molecular weight of 404.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(5E)-7-phenylcycloocta-1,5,7-trien-1-yl]ethyl]-4-phenylbenzaldehyde is sourced from PubChem (CID 173466717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).