2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C30H31NO3 — CID 71450058

IUPAC2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CN1CCCC(Cc3ccccc3)C1)c1ccccc1CO2
InChIInChI=1S/C30H31NO3/c32-30(33)19-23-12-13-29-28(18-23)27(26-11-5-4-10-25(26)21-34-29)14-16-31-15-6-9-24(20-31)17-22-7-2-1-3-8-22/h1-5,7-8,10-14,18,24H,6,9,15-17,19-21H2,(H,32,33)/b27-14+
InChIKeyDFOFEBXXZMVAGG-MZJWZYIUSA-N
MW453.58 g/mol
LogP5.59
Rot. Bonds6

About 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 71450058) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID71450058
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CN1CCCC(Cc3ccccc3)C1)c1ccccc1CO2
InChIInChI=1S/C30H31NO3/c32-30(33)19-23-12-13-29-28(18-23)27(26-11-5-4-10-25(26)21-34-29)14-16-31-15-6-9-24(20-31)17-22-7-2-1-3-8-22/h1-5,7-8,10-14,18,24H,6,9,15-17,19-21H2,(H,32,33)/b27-14+
InChIKeyDFOFEBXXZMVAGG-MZJWZYIUSA-N
XLogP5.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 71450058) is 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)/C(=C/CN1CCCC(Cc3ccccc3)C1)c1ccccc1CO2.
What is the InChIKey of 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is DFOFEBXXZMVAGG-MZJWZYIUSA-N. The full InChI is InChI=1S/C30H31NO3/c32-30(33)19-23-12-13-29-28(18-23)27(26-11-5-4-10-25(26)21-34-29)14-16-31-15-6-9-24(20-31)17-22-7-2-1-3-8-22/h1-5,7-8,10-14,18,24H,6,9,15-17,19-21H2,(H,32,33)/b27-14+.
What are the key properties of 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 453.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 71450058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).