(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate

C21H18O5 — CID 54261077

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
SMILESC=CC(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H18O5/c1-2-19(23)25-12-16(22)13-26-21(24)20-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)20/h2-11,16,22H,1,12-13H2
InChIKeyRDOAFLZGVFYMSY-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.24
Rot. Bonds6

About (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate

(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate (PubChem CID 54261077) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
PubChem CID54261077
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
SMILESC=CC(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H18O5/c1-2-19(23)25-12-16(22)13-26-21(24)20-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)20/h2-11,16,22H,1,12-13H2
InChIKeyRDOAFLZGVFYMSY-UHFFFAOYSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
CID 163713436
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
CID 167607842
[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
CID 170198676
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate
CID 173428167
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[3-[3-carbazol-9-yl-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 171607196
(2-hydroxy-2-naphthalen-2-yloxyethyl) prop-2-enoate
CID 118222401
[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
2-hydroxy-3-(2-prop-2-enoyloxyethoxy)naphthalene-1-carboxylic acid
CID 22348600

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate (CID 54261077) is (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate is C=CC(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate?
The InChIKey is RDOAFLZGVFYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-19(23)25-12-16(22)13-26-21(24)20-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)20/h2-11,16,22H,1,12-13H2.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate?
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate is sourced from PubChem (CID 54261077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).