4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one

C27H24O3 — CID 11304022

IUPAC4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)cc2)cc1
InChIInChI=1S/C27H24O3/c1-17(28)18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-16-26(29)30-25-14-13-22(15-24(23)25)27(2,3)4/h5-16H,1-4H3
InChIKeyVVQDZMLZPKRBKT-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.63
Rot. Bonds3

About 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one

4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one (PubChem CID 11304022) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one
PubChem CID11304022
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)cc2)cc1
InChIInChI=1S/C27H24O3/c1-17(28)18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-16-26(29)30-25-14-13-22(15-24(23)25)27(2,3)4/h5-16H,1-4H3
InChIKeyVVQDZMLZPKRBKT-UHFFFAOYSA-N
XLogP6.63
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one
CID 11235769
6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
2,7-ditert-butylxanthen-9-one
CID 10859809
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
2,8-ditert-butyldibenzofuran
CID 14914466
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
6-tert-butyl-1,3-benzoxazine-2,4-dione
CID 59410453
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
1-(5-tert-butyl-1-benzofuran-3-yl)ethanone
CID 167542802
2,4-bis(4-tert-butylphenyl)-6-methylpyrylium;1-(4-tert-butylphenyl)ethanone;trifluoroborane;fluoride
CID 159171101
1-[4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]phenyl]ethanone
CID 45482695

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one?
The IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one (CID 11304022) is 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one.
What is the SMILES notation for 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one?
The canonical SMILES for 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one is CC(=O)c1ccc(-c2ccc(-c3cc(=O)oc4ccc(C(C)(C)C)cc34)cc2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one?
The InChIKey is VVQDZMLZPKRBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-17(28)18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-16-26(29)30-25-14-13-22(15-24(23)25)27(2,3)4/h5-16H,1-4H3.
What are the key properties of 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one?
4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one has a molecular weight of 396.49 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one is sourced from PubChem (CID 11304022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).