4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde

C39H46O3 — CID 145403608

IUPAC4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde
SMILESCC(C)c1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(c4ccc(C=O)cc4)C(C)(C)C)c3)cc2)ccc1O
InChIInChI=1S/C39H46O3/c1-25(2)32-22-30(18-20-34(32)41)38(6,7)28-14-16-29(17-15-28)39(8,9)31-19-21-35(42)33(23-31)36(37(3,4)5)27-12-10-26(24-40)11-13-27/h10-25,36,41-42H,1-9H3
InChIKeyZSYPLCTVLTYXRE-UHFFFAOYSA-N
MW562.79 g/mol
LogP9.86
Rot. Bonds8

About 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde

4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde (PubChem CID 145403608) has the molecular formula C39H46O3 and a molecular weight of 562.79 g/mol. Its IUPAC name is 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde.

Molecular Properties

Compound Name4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde
PubChem CID145403608
Molecular FormulaC39H46O3
Molecular Weight562.79 g/mol
Exact Mass562.34
IUPAC Name4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde
SMILESCC(C)c1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(c4ccc(C=O)cc4)C(C)(C)C)c3)cc2)ccc1O
InChIInChI=1S/C39H46O3/c1-25(2)32-22-30(18-20-34(32)41)38(6,7)28-14-16-29(17-15-28)39(8,9)31-19-21-35(42)33(23-31)36(37(3,4)5)27-12-10-26(24-40)11-13-27/h10-25,36,41-42H,1-9H3
InChIKeyZSYPLCTVLTYXRE-UHFFFAOYSA-N
XLogP9.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde
CID 153433858
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 18943218
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
[5-[2-[4-[1,1-bis[3-(dihydroxymethyl)-4-hydroxyphenyl]ethyl]phenyl]propan-2-yl]-2-hydroxyphenyl]methanediol
CID 69108103
4-[2-(4-hydroxy-2-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol
CID 58904157
2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 145403601
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-(1-phenylethyl)phenol
CID 71400293
2,4-di(propan-2-yl)phenol
CID 18048
4-propan-2-ylbenzaldehyde
CID 326
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
4-(1-hydroxyethyl)-2-propan-2-ylphenol
CID 82265836

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde?
The IUPAC name of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde (CID 145403608) is 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde.
What is the SMILES notation for 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde?
The canonical SMILES for 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde is CC(C)c1cc(C(C)(C)c2ccc(C(C)(C)c3ccc(O)c(C(c4ccc(C=O)cc4)C(C)(C)C)c3)cc2)ccc1O.
What is the InChIKey of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde?
The InChIKey is ZSYPLCTVLTYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O3/c1-25(2)32-22-30(18-20-34(32)41)38(6,7)28-14-16-29(17-15-28)39(8,9)31-19-21-35(42)33(23-31)36(37(3,4)5)27-12-10-26(24-40)11-13-27/h10-25,36,41-42H,1-9H3.
What are the key properties of 4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde?
4-[1-[2-hydroxy-5-[2-[4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde has a molecular weight of 562.79 g/mol, XLogP of 9.86, 8 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-propan-2-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-2,2-dimethylpropyl]benzaldehyde is sourced from PubChem (CID 145403608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).