2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one

C30H32O4 — CID 134983575

IUPAC2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OCC(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1
InChIInChI=1S/C30H32O4/c1-29(2,3)22-17-23(30(4,5)6)28(34-19-25(32)20-13-9-7-10-14-20)26(24(31)18-22)27(33)21-15-11-8-12-16-21/h7-18H,19H2,1-6H3
InChIKeyJEAYLGPMTCVPHX-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.13
Rot. Bonds6

About 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one

2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one (PubChem CID 134983575) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one
PubChem CID134983575
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OCC(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1
InChIInChI=1S/C30H32O4/c1-29(2,3)22-17-23(30(4,5)6)28(34-19-25(32)20-13-9-7-10-14-20)26(24(31)18-22)27(33)21-15-11-8-12-16-21/h7-18H,19H2,1-6H3
InChIKeyJEAYLGPMTCVPHX-UHFFFAOYSA-N
XLogP6.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

1-phenyl-2-[(5,11,17,25-tetratert-butyl-27,28,30-triphenacyloxy-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl)oxy]ethanone
CID 15862001
2-(2-tert-butyl-5-methylphenoxy)-1-phenylethanone
CID 43426881
2-(2-hydroxy-3,4,5,6-tetramethylphenoxy)-1-phenylethanone
CID 20613046
2-(2,6-dibromo-4-methylphenoxy)-1-phenylethanone
CID 8914654
(2-phenacyloxyphenyl) acetate
CID 2303836
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
CID 72543027
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164685560
[3,5-ditert-butyl-2-(2-oxo-2-phenylacetyl)oxyphenyl] benzoate
CID 5256187

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one (CID 134983575) is 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one is CC(C)(C)c1cc(C(C)(C)C)c(OCC(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1.
What is the InChIKey of 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is JEAYLGPMTCVPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-29(2,3)22-17-23(30(4,5)6)28(34-19-25(32)20-13-9-7-10-14-20)26(24(31)18-22)27(33)21-15-11-8-12-16-21/h7-18H,19H2,1-6H3.
What are the key properties of 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one?
2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 456.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4,6-ditert-butyl-3-phenacyloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 134983575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).