ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate

C24H27NO4 — CID 58820385

IUPACethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1
InChIInChI=1S/C24H27NO4/c1-2-28-24(27)25-12-9-18(10-13-25)23-20-6-4-3-5-19(20)16-29-22-8-7-17(11-14-26)15-21(22)23/h3-8,15,26H,2,9-14,16H2,1H3
InChIKeyYKQWPBMBJCDXSG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.17
Rot. Bonds3

About ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate

ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate (PubChem CID 58820385) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
PubChem CID58820385
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1
InChIInChI=1S/C24H27NO4/c1-2-28-24(27)25-12-9-18(10-13-25)23-20-6-4-3-5-19(20)16-29-22-8-7-17(11-14-26)15-21(22)23/h3-8,15,26H,2,9-14,16H2,1H3
InChIKeyYKQWPBMBJCDXSG-UHFFFAOYSA-N
XLogP4.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate (CID 58820385) is ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1.
What is the InChIKey of ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The InChIKey is YKQWPBMBJCDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-2-28-24(27)25-12-9-18(10-13-25)23-20-6-4-3-5-19(20)16-29-22-8-7-17(11-14-26)15-21(22)23/h3-8,15,26H,2,9-14,16H2,1H3.
What are the key properties of ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 58820385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).