ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine

C35H46FNO2 — CID 142351370

IUPACethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine
SMILESCC.CC.Cc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(C)cc3OCC2)c1
InChIInChI=1S/C31H34FNO2.2C2H6/c1-22-5-3-6-25(19-22)28-14-18-34-30-20-23(2)7-12-29(30)31(28)24-8-10-26(11-9-24)35-27-13-17-33(21-27)16-4-15-32;2*1-2/h3,5-12,19-20,27H,4,13-18,21H2,1-2H3;2*1-2H3/t27-;;/m0../s1
InChIKeyLETYIJZGTCNSKJ-LPCSYZHESA-N
MW531.76 g/mol
LogP8.91
Rot. Bonds7

About ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine

ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine (PubChem CID 142351370) has the molecular formula C35H46FNO2 and a molecular weight of 531.76 g/mol. Its IUPAC name is ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine.

Molecular Properties

Compound Nameethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine
PubChem CID142351370
Molecular FormulaC35H46FNO2
Molecular Weight531.76 g/mol
Exact Mass531.35
IUPAC Nameethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine
SMILESCC.CC.Cc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(C)cc3OCC2)c1
InChIInChI=1S/C31H34FNO2.2C2H6/c1-22-5-3-6-25(19-22)28-14-18-34-30-20-23(2)7-12-29(30)31(28)24-8-10-26(11-9-24)35-27-13-17-33(21-27)16-4-15-32;2*1-2/h3,5-12,19-20,27H,4,13-18,21H2,1-2H3;2*1-2H3/t27-;;/m0../s1
InChIKeyLETYIJZGTCNSKJ-LPCSYZHESA-N
XLogP8.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine?
The IUPAC name of ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine (CID 142351370) is ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine.
What is the SMILES notation for ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine?
The canonical SMILES for ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine is CC.CC.Cc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(C)cc3OCC2)c1.
What is the InChIKey of ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine?
The InChIKey is LETYIJZGTCNSKJ-LPCSYZHESA-N. The full InChI is InChI=1S/C31H34FNO2.2C2H6/c1-22-5-3-6-25(19-22)28-14-18-34-30-20-23(2)7-12-29(30)31(28)24-8-10-26(11-9-24)35-27-13-17-33(21-27)16-4-15-32;2*1-2/h3,5-12,19-20,27H,4,13-18,21H2,1-2H3;2*1-2H3/t27-;;/m0../s1.
What are the key properties of ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine?
ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine has a molecular weight of 531.76 g/mol, XLogP of 8.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine is sourced from PubChem (CID 142351370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).