ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate

C27H23NO2 — CID 139051168

IUPACethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccn2)C[C@@H]1/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H23NO2/c1-2-30-26(29)27(25-13-7-8-16-28-25)18-21(27)14-15-24-22-11-5-3-9-19(22)17-20-10-4-6-12-23(20)24/h3-17,21H,2,18H2,1H3/b15-14+/t21-,27-/m0/s1
InChIKeyJNTBKTQPTVHSAZ-SRCDGNTRSA-N
MW393.49 g/mol
LogP5.92
Rot. Bonds5

About ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate

ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate (PubChem CID 139051168) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
PubChem CID139051168
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Nameethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccn2)C[C@@H]1/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H23NO2/c1-2-30-26(29)27(25-13-7-8-16-28-25)18-21(27)14-15-24-22-11-5-3-9-19(22)17-20-10-4-6-12-23(20)24/h3-17,21H,2,18H2,1H3/b15-14+/t21-,27-/m0/s1
InChIKeyJNTBKTQPTVHSAZ-SRCDGNTRSA-N
XLogP5.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate (CID 139051168) is ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(c2ccccn2)C[C@@H]1/C=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The InChIKey is JNTBKTQPTVHSAZ-SRCDGNTRSA-N. The full InChI is InChI=1S/C27H23NO2/c1-2-30-26(29)27(25-13-7-8-16-28-25)18-21(27)14-15-24-22-11-5-3-9-19(22)17-20-10-4-6-12-23(20)24/h3-17,21H,2,18H2,1H3/b15-14+/t21-,27-/m0/s1.
What are the key properties of ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-2-[(E)-2-anthracen-9-ylethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 139051168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).