4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

C32H36FNO3S — CID 134521095

IUPAC4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(C)c1
InChIInChI=1S/C32H36FNO3S/c1-3-36-26-10-12-28(22(2)19-26)29-14-18-38-31-20-24(35)7-11-30(31)32(29)23-5-8-25(9-6-23)37-27-13-17-34(21-27)16-4-15-33/h5-12,19-20,27,35H,3-4,13-18,21H2,1-2H3/t27-/m0/s1
InChIKeyJLJOLCNFJUMANX-MHZLTWQESA-N
MW533.71 g/mol
LogP7.37
Rot. Bonds9

About 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521095) has the molecular formula C32H36FNO3S and a molecular weight of 533.71 g/mol. Its IUPAC name is 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521095
Molecular FormulaC32H36FNO3S
Molecular Weight533.71 g/mol
Exact Mass533.24
IUPAC Name4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(C)c1
InChIInChI=1S/C32H36FNO3S/c1-3-36-26-10-12-28(22(2)19-26)29-14-18-38-31-20-24(35)7-11-30(31)32(29)23-5-8-25(9-6-23)37-27-13-17-34(21-27)16-4-15-33/h5-12,19-20,27,35H,3-4,13-18,21H2,1-2H3/t27-/m0/s1
InChIKeyJLJOLCNFJUMANX-MHZLTWQESA-N
XLogP7.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134521095) is 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is CCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(C)c1.
What is the InChIKey of 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is JLJOLCNFJUMANX-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36FNO3S/c1-3-36-26-10-12-28(22(2)19-26)29-14-18-38-31-20-24(35)7-11-30(31)32(29)23-5-8-25(9-6-23)37-27-13-17-34(21-27)16-4-15-33/h5-12,19-20,27,35H,3-4,13-18,21H2,1-2H3/t27-/m0/s1.
What are the key properties of 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 533.71 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).