3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid

C25H32O3 — CID 56992584

IUPAC3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccccc1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C25H32O3/c1-16(23(27)28)12-18-10-8-9-11-19(18)13-17-14-20(24(2,3)4)22(26)21(15-17)25(5,6)7/h8-12,14-15,26H,13H2,1-7H3,(H,27,28)
InChIKeyYXGPRAYPWKMOKT-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.07
Rot. Bonds4

About 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 56992584) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID56992584
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccccc1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C25H32O3/c1-16(23(27)28)12-18-10-8-9-11-19(18)13-17-14-20(24(2,3)4)22(26)21(15-17)25(5,6)7/h8-12,14-15,26H,13H2,1-7H3,(H,27,28)
InChIKeyYXGPRAYPWKMOKT-UHFFFAOYSA-N
XLogP6.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
CID 57052682
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
CID 175357707
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443
(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
CID 19759955
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-benzyl-4,5-ditert-butylphenol
CID 21430785
(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 5369834
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid (CID 56992584) is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccccc1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is YXGPRAYPWKMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-16(23(27)28)12-18-10-8-9-11-19(18)13-17-14-20(24(2,3)4)22(26)21(15-17)25(5,6)7/h8-12,14-15,26H,13H2,1-7H3,(H,27,28).
What are the key properties of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid?
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 56992584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).