6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one

C31H26O2 — CID 11235769

IUPAC6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C31H26O2/c1-31(2,3)26-17-18-29-28(19-26)27(20-30(32)33-29)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-20H,1-3H3
InChIKeyHXFIYTUZYUTNED-UHFFFAOYSA-N
MW430.55 g/mol
LogP8.09
Rot. Bonds3

About 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one

6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one (PubChem CID 11235769) has the molecular formula C31H26O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one
PubChem CID11235769
Molecular FormulaC31H26O2
Molecular Weight430.55 g/mol
Exact Mass430.19
IUPAC Name6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C31H26O2/c1-31(2,3)26-17-18-29-28(19-26)27(20-30(32)33-29)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-20H,1-3H3
InChIKeyHXFIYTUZYUTNED-UHFFFAOYSA-N
XLogP8.09
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one?
The IUPAC name of 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one (CID 11235769) is 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one.
What is the SMILES notation for 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one?
The canonical SMILES for 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one is CC(C)(C)c1ccc2oc(=O)cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1.
What is the InChIKey of 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one?
The InChIKey is HXFIYTUZYUTNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O2/c1-31(2,3)26-17-18-29-28(19-26)27(20-30(32)33-29)25-15-13-24(14-16-25)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-20H,1-3H3.
What are the key properties of 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one?
6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one has a molecular weight of 430.55 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one is sourced from PubChem (CID 11235769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).