(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid

C24H26O7 — CID 139761354

IUPAC(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(Cc1ccccc1)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C24H26O7/c1-16(13-21(25)26)23(28)30-15-20(14-17-7-5-4-6-8-17)31-19-11-9-18(10-12-19)22(27)24(2,3)29/h4-13,20,29H,14-15H2,1-3H3,(H,25,26)/b16-13+
InChIKeyQGEHLIRCUYVQNG-DTQAZKPQSA-N
MW426.47 g/mol
LogP3.20
Rot. Bonds10

About (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid

(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 139761354) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID139761354
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(Cc1ccccc1)Oc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C24H26O7/c1-16(13-21(25)26)23(28)30-15-20(14-17-7-5-4-6-8-17)31-19-11-9-18(10-12-19)22(27)24(2,3)29/h4-13,20,29H,14-15H2,1-3H3,(H,25,26)/b16-13+
InChIKeyQGEHLIRCUYVQNG-DTQAZKPQSA-N
XLogP3.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761337
3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid
CID 139761335
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
CID 139761349
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)
CID 175840698
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
1,3-diphenylpropan-2-yloxybenzene
CID 54221058
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid (CID 139761354) is (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCC(Cc1ccccc1)Oc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is QGEHLIRCUYVQNG-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H26O7/c1-16(13-21(25)26)23(28)30-15-20(14-17-7-5-4-6-8-17)31-19-11-9-18(10-12-19)22(27)24(2,3)29/h4-13,20,29H,14-15H2,1-3H3,(H,25,26)/b16-13+.
What are the key properties of (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 139761354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).