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

C28H28FNO3 — CID 44590137

IUPAC4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)CCOc3cc(F)ccc32)cc1
InChIInChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
InChIKeyIOVMPPWOKWVVJR-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.75
Rot. Bonds6

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

4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol (PubChem CID 44590137) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol.

Molecular Properties

Compound Name4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol
PubChem CID44590137
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)CCOc3cc(F)ccc32)cc1
InChIInChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
InChIKeyIOVMPPWOKWVVJR-UHFFFAOYSA-N
XLogP5.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.75
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-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The IUPAC name of 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol (CID 44590137) is 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol.
What is the SMILES notation for 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The canonical SMILES for 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol is Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)CCOc3cc(F)ccc32)cc1.
What is the InChIKey of 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The InChIKey is IOVMPPWOKWVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2.
What are the key properties of 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol?
4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol has a molecular weight of 445.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepin-5-yl]phenol is sourced from PubChem (CID 44590137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).