[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate

C33H32O4 — CID 59017577

IUPAC[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3C=O)cc2)cc1
InChIInChI=1S/C33H32O4/c1-23(35)36-29-16-11-26(12-17-29)32(2,3)27-13-18-30(19-14-27)37-31-20-15-28(21-24(31)22-34)33(4,5)25-9-7-6-8-10-25/h6-22H,1-5H3
InChIKeyVDOGZESLKHCZPP-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.87
Rot. Bonds8

About [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate

[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate (PubChem CID 59017577) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
PubChem CID59017577
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3C=O)cc2)cc1
InChIInChI=1S/C33H32O4/c1-23(35)36-29-16-11-26(12-17-29)32(2,3)27-13-18-30(19-14-27)37-31-20-15-28(21-24(31)22-34)33(4,5)25-9-7-6-8-10-25/h6-22H,1-5H3
InChIKeyVDOGZESLKHCZPP-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
5-hydroxy-2-phenoxybenzaldehyde
CID 125464703
phenoxybenzene;phenyl acetate
CID 159251324
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate (CID 59017577) is [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3C=O)cc2)cc1.
What is the InChIKey of [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate?
The InChIKey is VDOGZESLKHCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O4/c1-23(35)36-29-16-11-26(12-17-29)32(2,3)27-13-18-30(19-14-27)37-31-20-15-28(21-24(31)22-34)33(4,5)25-9-7-6-8-10-25/h6-22H,1-5H3.
What are the key properties of [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate?
[4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate has a molecular weight of 492.62 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-formyl-4-(2-phenylpropan-2-yl)phenoxy]phenyl]propan-2-yl]phenyl] acetate is sourced from PubChem (CID 59017577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).