[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one

C28H28O2 — CID 70572860

IUPAC[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one
SMILESC=CC(C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CC=CC1
InChIInChI=1S/C23H22O.C5H6O/c1-3-19(2)24-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;6-5-3-1-2-4-5/h3-19H,1H2,2H3;1-2H,3-4H2
InChIKeyXEHGJUMGFPWGAN-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.48
Rot. Bonds6

About [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one

[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one (PubChem CID 70572860) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one.

Molecular Properties

Compound Name[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one
PubChem CID70572860
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one
SMILESC=CC(C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CC=CC1
InChIInChI=1S/C23H22O.C5H6O/c1-3-19(2)24-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;6-5-3-1-2-4-5/h3-19H,1H2,2H3;1-2H,3-4H2
InChIKeyXEHGJUMGFPWGAN-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one?
The IUPAC name of [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one (CID 70572860) is [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one.
What is the SMILES notation for [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one?
The canonical SMILES for [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one is C=CC(C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CC=CC1.
What is the InChIKey of [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one?
The InChIKey is XEHGJUMGFPWGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O.C5H6O/c1-3-19(2)24-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;6-5-3-1-2-4-5/h3-19H,1H2,2H3;1-2H,3-4H2.
What are the key properties of [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one?
[but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one has a molecular weight of 396.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [but-3-en-2-yloxy(diphenyl)methyl]benzene;cyclopent-3-en-1-one is sourced from PubChem (CID 70572860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).