ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate

C26H28ClNO5 — CID 59641772

IUPACethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3COc3ccc(CCOC(C)=O)cc32)CC1
InChIInChI=1S/C26H28ClNO5/c1-3-31-26(30)28-11-8-19(9-12-28)25-22-6-5-21(27)15-20(22)16-33-24-7-4-18(14-23(24)25)10-13-32-17(2)29/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyNMSNUHVHALEFQR-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.39
Rot. Bonds4

About ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate

ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate (PubChem CID 59641772) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
PubChem CID59641772
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Nameethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3COc3ccc(CCOC(C)=O)cc32)CC1
InChIInChI=1S/C26H28ClNO5/c1-3-31-26(30)28-11-8-19(9-12-28)25-22-6-5-21(27)15-20(22)16-33-24-7-4-18(14-23(24)25)10-13-32-17(2)29/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyNMSNUHVHALEFQR-UHFFFAOYSA-N
XLogP5.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate (CID 59641772) is ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3COc3ccc(CCOC(C)=O)cc32)CC1.
What is the InChIKey of ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
The InChIKey is NMSNUHVHALEFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-3-31-26(30)28-11-8-19(9-12-28)25-22-6-5-21(27)15-20(22)16-33-24-7-4-18(14-23(24)25)10-13-32-17(2)29/h4-7,14-15H,3,8-13,16H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate?
ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate has a molecular weight of 469.97 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 59641772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).