4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol

C29H30FNO3 — CID 44590136

IUPAC4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIInChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
InChIKeyFBXAGOZMKWMERY-UHFFFAOYSA-N
MW459.56 g/mol
LogP6.14
Rot. Bonds6

About 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol

4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol (PubChem CID 44590136) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol.

Molecular Properties

Compound Name4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
PubChem CID44590136
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIInChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
InChIKeyFBXAGOZMKWMERY-UHFFFAOYSA-N
XLogP6.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The IUPAC name of 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol (CID 44590136) is 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol.
What is the SMILES notation for 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The canonical SMILES for 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol is Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(F)cc3OCC2)cc1.
What is the InChIKey of 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The InChIKey is FBXAGOZMKWMERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2.
What are the key properties of 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol has a molecular weight of 459.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol is sourced from PubChem (CID 44590136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).