3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid

C24H26O7 — CID 139761335

IUPAC3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=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/h4-12,20,29H,1,13-15H2,2-3H3,(H,25,26)
InChIKeyNKQMHEMPAFRSBJ-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.20
Rot. Bonds11

About 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid

3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid (PubChem CID 139761335) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid
PubChem CID139761335
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=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/h4-12,20,29H,1,13-15H2,2-3H3,(H,25,26)
InChIKeyNKQMHEMPAFRSBJ-UHFFFAOYSA-N
XLogP3.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
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

(E)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761354
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-4,4-dimethylpentoxy]-3-methyl-4-oxobut-2-enoic acid
CID 139761337
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
(Z)-4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-methylbutoxy]-4-oxobut-2-enoic acid
CID 139761349
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
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
4-[(2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]-3-phenylpropoxy]benzoic acid
CID 11649415

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid (CID 139761335) is 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OCC(Cc1ccccc1)Oc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid?
The InChIKey is NKQMHEMPAFRSBJ-UHFFFAOYSA-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/h4-12,20,29H,1,13-15H2,2-3H3,(H,25,26).
What are the key properties of 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid?
3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-3-phenylpropoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 139761335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).