[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate

C34H36O6 — CID 173428167

IUPAC[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCC=CC(=O)OCC(O)CC(C)(C)c1ccc(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C34H36O6/c1-4-9-31(37)39-22-28(36)20-34(2,3)26-16-14-23(15-17-26)18-27(35)21-40-33(38)32-29-12-7-5-10-24(29)19-25-11-6-8-13-30(25)32/h4-17,19,27-28,35-36H,18,20-22H2,1-3H3
InChIKeyCUOCENAYYXHFKG-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.90
Rot. Bonds11

About [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate

[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate (PubChem CID 173428167) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate
PubChem CID173428167
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCC=CC(=O)OCC(O)CC(C)(C)c1ccc(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C34H36O6/c1-4-9-31(37)39-22-28(36)20-34(2,3)26-16-14-23(15-17-26)18-27(35)21-40-33(38)32-29-12-7-5-10-24(29)19-25-11-6-8-13-30(25)32/h4-17,19,27-28,35-36H,18,20-22H2,1-3H3
InChIKeyCUOCENAYYXHFKG-UHFFFAOYSA-N
XLogP5.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
CID 174870803
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
CID 170198676
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
CID 129034137
[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
CID 141331672
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
CID 167607842
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
CID 129034108
anthracen-1-ylmethyl (E)-but-2-enoate
CID 87301077
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644

Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate?
The IUPAC name of [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate (CID 173428167) is [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate.
What is the SMILES notation for [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate?
The canonical SMILES for [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate is CC=CC(=O)OCC(O)CC(C)(C)c1ccc(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate?
The InChIKey is CUOCENAYYXHFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O6/c1-4-9-31(37)39-22-28(36)20-34(2,3)26-16-14-23(15-17-26)18-27(35)21-40-33(38)32-29-12-7-5-10-24(29)19-25-11-6-8-13-30(25)32/h4-17,19,27-28,35-36H,18,20-22H2,1-3H3.
What are the key properties of [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate?
[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate is sourced from PubChem (CID 173428167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).