3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one

C48H58O4 — CID 154019174

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2c3ccccc3c(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H58O4/c1-45(2,3)35-25-29(26-36(43(35)51)46(4,5)6)21-23-39(49)41-31-17-13-15-19-33(31)42(34-20-16-14-18-32(34)41)40(50)24-22-30-27-37(47(7,8)9)44(52)38(28-30)48(10,11)12/h13-20,25-28,51-52H,21-24H2,1-12H3
InChIKeyPVPYZEUALUKWRM-UHFFFAOYSA-N
MW698.99 g/mol
LogP12.23
Rot. Bonds8

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one (PubChem CID 154019174) has the molecular formula C48H58O4 and a molecular weight of 698.99 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
PubChem CID154019174
Molecular FormulaC48H58O4
Molecular Weight698.99 g/mol
Exact Mass698.43
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2c3ccccc3c(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C48H58O4/c1-45(2,3)35-25-29(26-36(43(35)51)46(4,5)6)21-23-39(49)41-31-17-13-15-19-33(31)42(34-20-16-14-18-32(34)41)40(50)24-22-30-27-37(47(7,8)9)44(52)38(28-30)48(10,11)12/h13-20,25-28,51-52H,21-24H2,1-12H3
InChIKeyPVPYZEUALUKWRM-UHFFFAOYSA-N
XLogP12.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
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3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
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CID 23046494
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CID 162335538
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CID 161013823
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
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3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one (CID 154019174) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one is CC(C)(C)c1cc(CCC(=O)c2c3ccccc3c(C(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one?
The InChIKey is PVPYZEUALUKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O4/c1-45(2,3)35-25-29(26-36(43(35)51)46(4,5)6)21-23-39(49)41-31-17-13-15-19-33(31)42(34-20-16-14-18-32(34)41)40(50)24-22-30-27-37(47(7,8)9)44(52)38(28-30)48(10,11)12/h13-20,25-28,51-52H,21-24H2,1-12H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one has a molecular weight of 698.99 g/mol, XLogP of 12.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one is sourced from PubChem (CID 154019174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).