(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate

C20H16O3 — CID 158316032

IUPAC(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O3/c1-13(2)20(22)23-12-18(21)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11H,1,12H2,2H3
InChIKeyBNPXWAVPQICZQK-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.30
Rot. Bonds4

About (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate

(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate (PubChem CID 158316032) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
PubChem CID158316032
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H16O3/c1-13(2)20(22)23-12-18(21)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11H,1,12H2,2H3
InChIKeyBNPXWAVPQICZQK-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
(2-anthracen-9-yl-3-oxoprop-2-enyl) acetate
CID 154175956
phenacyl anthracene-9-carboxylate
CID 3297262
[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 139830692
3-anthracen-1-ylpropyl 2-methylprop-2-enoate
CID 164705675
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
CID 123764756
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419

Frequently Asked Questions

What is the IUPAC name of (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate?
The IUPAC name of (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate (CID 158316032) is (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate?
The InChIKey is BNPXWAVPQICZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-13(2)20(22)23-12-18(21)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11H,1,12H2,2H3.
What are the key properties of (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate?
(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate is sourced from PubChem (CID 158316032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).