3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one

C32H32O3 — CID 164685560

IUPAC3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(C(=O)c3ccccc3)c(/C=C/c3ccccc3)c2c1
InChIInChI=1S/C32H32O3/c1-31(2,3)23-19-25-24(18-17-21-13-9-7-10-14-21)27(28(33)22-15-11-8-12-16-22)30(34)35-29(25)26(20-23)32(4,5)6/h7-20H,1-6H3/b18-17+
InChIKeyUBUGYHBMWIVHEN-ISLYRVAYSA-N
MW464.61 g/mol
LogP7.79
Rot. Bonds4

About 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one

3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one (PubChem CID 164685560) has the molecular formula C32H32O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
PubChem CID164685560
Molecular FormulaC32H32O3
Molecular Weight464.61 g/mol
Exact Mass464.24
IUPAC Name3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(C(=O)c3ccccc3)c(/C=C/c3ccccc3)c2c1
InChIInChI=1S/C32H32O3/c1-31(2,3)23-19-25-24(18-17-21-13-9-7-10-14-21)27(28(33)22-15-11-8-12-16-22)30(34)35-29(25)26(20-23)32(4,5)6/h7-20H,1-6H3/b18-17+
InChIKeyUBUGYHBMWIVHEN-ISLYRVAYSA-N
XLogP7.79
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one?
The IUPAC name of 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one (CID 164685560) is 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one.
What is the SMILES notation for 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one?
The canonical SMILES for 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one is CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(C(=O)c3ccccc3)c(/C=C/c3ccccc3)c2c1.
What is the InChIKey of 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one?
The InChIKey is UBUGYHBMWIVHEN-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H32O3/c1-31(2,3)23-19-25-24(18-17-21-13-9-7-10-14-21)27(28(33)22-15-11-8-12-16-22)30(34)35-29(25)26(20-23)32(4,5)6/h7-20H,1-6H3/b18-17+.
What are the key properties of 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one?
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one has a molecular weight of 464.61 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one is sourced from PubChem (CID 164685560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).