ethyl (E)-3-anthracen-9-ylprop-2-enoate

C19H16O2 — CID 12635696

IUPACethyl (E)-3-anthracen-9-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16O2/c1-2-21-19(20)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)18/h3-13H,2H2,1H3/b12-11+
InChIKeyJVJXQLSMWPXJBD-VAWYXSNFSA-N
MW276.34 g/mol
LogP4.57
Rot. Bonds3

About ethyl (E)-3-anthracen-9-ylprop-2-enoate

ethyl (E)-3-anthracen-9-ylprop-2-enoate (PubChem CID 12635696) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl (E)-3-anthracen-9-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anthracen-9-ylprop-2-enoate
PubChem CID12635696
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Nameethyl (E)-3-anthracen-9-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16O2/c1-2-21-19(20)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)18/h3-13H,2H2,1H3/b12-11+
InChIKeyJVJXQLSMWPXJBD-VAWYXSNFSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anthracen-9-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-anthracen-9-ylprop-2-enoate (CID 12635696) is ethyl (E)-3-anthracen-9-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-anthracen-9-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-anthracen-9-ylprop-2-enoate is CCOC(=O)/C=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl (E)-3-anthracen-9-ylprop-2-enoate?
The InChIKey is JVJXQLSMWPXJBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16O2/c1-2-21-19(20)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)18/h3-13H,2H2,1H3/b12-11+.
What are the key properties of ethyl (E)-3-anthracen-9-ylprop-2-enoate?
ethyl (E)-3-anthracen-9-ylprop-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anthracen-9-ylprop-2-enoate is sourced from PubChem (CID 12635696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).