4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde

C34H36O3 — CID 153433858

IUPAC4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(C)c4ccc(C=O)cc4)c3)cc2)ccc1O
InChIInChI=1S/C34H36O3/c1-22-19-28(15-17-31(22)36)33(3,4)26-11-13-27(14-12-26)34(5,6)29-16-18-32(37)30(20-29)23(2)25-9-7-24(21-35)8-10-25/h7-21,23,36-37H,1-6H3
InChIKeyZPJXNMLGGHUUOI-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.02
Rot. Bonds7

About 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde

4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde (PubChem CID 153433858) has the molecular formula C34H36O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde
PubChem CID153433858
Molecular FormulaC34H36O3
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(C)c4ccc(C=O)cc4)c3)cc2)ccc1O
InChIInChI=1S/C34H36O3/c1-22-19-28(15-17-31(22)36)33(3,4)26-11-13-27(14-12-26)34(5,6)29-16-18-32(37)30(20-29)23(2)25-9-7-24(21-35)8-10-25/h7-21,23,36-37H,1-6H3
InChIKeyZPJXNMLGGHUUOI-UHFFFAOYSA-N
XLogP8.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde?
The IUPAC name of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde (CID 153433858) is 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde.
What is the SMILES notation for 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde?
The canonical SMILES for 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde is Cc1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(C)c4ccc(C=O)cc4)c3)cc2)ccc1O.
What is the InChIKey of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde?
The InChIKey is ZPJXNMLGGHUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O3/c1-22-19-28(15-17-31(22)36)33(3,4)26-11-13-27(14-12-26)34(5,6)29-16-18-32(37)30(20-29)23(2)25-9-7-24(21-35)8-10-25/h7-21,23,36-37H,1-6H3.
What are the key properties of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde?
4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde has a molecular weight of 492.66 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde is sourced from PubChem (CID 153433858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).