3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid

C26H34O3 — CID 87424514

IUPAC3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Cc2cc(C=CC(=O)O)c(C(C)(C)C)cc2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34O3/c1-16-11-20(24(29)22(12-16)26(6,7)8)15-19-14-18(9-10-23(27)28)21(13-17(19)2)25(3,4)5/h9-14,29H,15H2,1-8H3,(H,27,28)
InChIKeyDFDQCVUAXQPMIB-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.29
Rot. Bonds4

About 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid

3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 87424514) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID87424514
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Cc2cc(C=CC(=O)O)c(C(C)(C)C)cc2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34O3/c1-16-11-20(24(29)22(12-16)26(6,7)8)15-19-14-18(9-10-23(27)28)21(13-17(19)2)25(3,4)5/h9-14,29H,15H2,1-8H3,(H,27,28)
InChIKeyDFDQCVUAXQPMIB-UHFFFAOYSA-N
XLogP6.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid
CID 90879481
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
CID 175171517
(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
CID 19759955
3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 74015197
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
CID 46182768
CID 46182768
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid (CID 87424514) is 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid is Cc1cc(Cc2cc(C=CC(=O)O)c(C(C)(C)C)cc2C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is DFDQCVUAXQPMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-16-11-20(24(29)22(12-16)26(6,7)8)15-19-14-18(9-10-23(27)28)21(13-17(19)2)25(3,4)5/h9-14,29H,15H2,1-8H3,(H,27,28).
What are the key properties of 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid?
3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 394.56 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 87424514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).