3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C26H32BrFO5S — CID 175099737

IUPAC3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(Br)c(OC=C(F)C(=O)O)cc2S(O)(O)C1C
InChIInChI=1S/C26H32BrFO5S/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-21(27)23(33-16-22(28)25(29)30)14-24(19)34(31,32)17(26)3/h7-11,13-14,16-17,20,31-32H,4-6,12,15H2,1-3H3,(H,29,30)
InChIKeyCHYLDEKPURUBKF-UHFFFAOYSA-N
MW555.51 g/mol
LogP8.34
Rot. Bonds8

About 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175099737) has the molecular formula C26H32BrFO5S and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175099737
Molecular FormulaC26H32BrFO5S
Molecular Weight555.51 g/mol
Exact Mass554.11
IUPAC Name3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(Br)c(OC=C(F)C(=O)O)cc2S(O)(O)C1C
InChIInChI=1S/C26H32BrFO5S/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-21(27)23(33-16-22(28)25(29)30)14-24(19)34(31,32)17(26)3/h7-11,13-14,16-17,20,31-32H,4-6,12,15H2,1-3H3,(H,29,30)
InChIKeyCHYLDEKPURUBKF-UHFFFAOYSA-N
XLogP8.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175099737) is 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CC(c2ccccc2)c2cc(Br)c(OC=C(F)C(=O)O)cc2S(O)(O)C1C.
What is the InChIKey of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is CHYLDEKPURUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFO5S/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-21(27)23(33-16-22(28)25(29)30)14-24(19)34(31,32)17(26)3/h7-11,13-14,16-17,20,31-32H,4-6,12,15H2,1-3H3,(H,29,30).
What are the key properties of 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 555.51 g/mol, XLogP of 8.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175099737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).