3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid

C24H27NO4 — CID 10178685

IUPAC3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1
InChIInChI=1S/C24H27NO4/c26-14-10-17-5-6-22-21(15-17)24(20-4-2-1-3-19(20)16-29-22)18-7-11-25(12-8-18)13-9-23(27)28/h1-6,15,26H,7-14,16H2,(H,27,28)
InChIKeyJSCDBRQKGFXKCI-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.49
Rot. Bonds5

About 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid

3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid (PubChem CID 10178685) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
PubChem CID10178685
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1
InChIInChI=1S/C24H27NO4/c26-14-10-17-5-6-22-21(15-17)24(20-4-2-1-3-19(20)16-29-22)18-7-11-25(12-8-18)13-9-23(27)28/h1-6,15,26H,7-14,16H2,(H,27,28)
InChIKeyJSCDBRQKGFXKCI-UHFFFAOYSA-N
XLogP3.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid (CID 10178685) is 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(=C2c3ccccc3COc3ccc(CCO)cc32)CC1.
What is the InChIKey of 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid?
The InChIKey is JSCDBRQKGFXKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c26-14-10-17-5-6-22-21(15-17)24(20-4-2-1-3-19(20)16-29-22)18-7-11-25(12-8-18)13-9-23(27)28/h1-6,15,26H,7-14,16H2,(H,27,28).
What are the key properties of 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid?
3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10178685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).