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

C23H25NO3 — CID 19897091

IUPAC2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CCN1CCCC1)c1ccccc1CO2
InChIInChI=1S/C23H25NO3/c25-23(26)15-17-9-10-22-21(14-17)20(8-5-13-24-11-3-4-12-24)19-7-2-1-6-18(19)16-27-22/h1-2,6-10,14H,3-5,11-13,15-16H2,(H,25,26)/b20-8+
InChIKeyLGOOAKNGYBXEPC-DNTJNYDQSA-N
MW363.46 g/mol
LogP4.12
Rot. Bonds5

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

2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 19897091) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID19897091
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C/CCN1CCCC1)c1ccccc1CO2
InChIInChI=1S/C23H25NO3/c25-23(26)15-17-9-10-22-21(14-17)20(8-5-13-24-11-3-4-12-24)19-7-2-1-6-18(19)16-27-22/h1-2,6-10,14H,3-5,11-13,15-16H2,(H,25,26)/b20-8+
InChIKeyLGOOAKNGYBXEPC-DNTJNYDQSA-N
XLogP4.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 19897091) is 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)/C(=C/CCN1CCCC1)c1ccccc1CO2.
What is the InChIKey of 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is LGOOAKNGYBXEPC-DNTJNYDQSA-N. The full InChI is InChI=1S/C23H25NO3/c25-23(26)15-17-9-10-22-21(14-17)20(8-5-13-24-11-3-4-12-24)19-7-2-1-6-18(19)16-27-22/h1-2,6-10,14H,3-5,11-13,15-16H2,(H,25,26)/b20-8+.
What are the key properties of 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 363.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 19897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).