2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C31H24BrF3O3S — CID 10077511

IUPAC2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(\c2ccc(Br)cc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C31H24BrF3O3S/c1-20-17-27(13-14-29(20)38-19-30(36)37)39-16-15-28(23-9-11-26(32)12-10-23)22-7-5-21(6-8-22)24-3-2-4-25(18-24)31(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,36,37)/b28-15-
InChIKeyBLGHBQFPUDNVFI-MBTHVWNTSA-N
MW613.50 g/mol
LogP9.13
Rot. Bonds9

About 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 10077511) has the molecular formula C31H24BrF3O3S and a molecular weight of 613.50 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID10077511
Molecular FormulaC31H24BrF3O3S
Molecular Weight613.50 g/mol
Exact Mass612.06
IUPAC Name2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(\c2ccc(Br)cc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C31H24BrF3O3S/c1-20-17-27(13-14-29(20)38-19-30(36)37)39-16-15-28(23-9-11-26(32)12-10-23)22-7-5-21(6-8-22)24-3-2-4-25(18-24)31(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,36,37)/b28-15-
InChIKeyBLGHBQFPUDNVFI-MBTHVWNTSA-N
XLogP9.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.50
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 10077511) is 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C=C(\c2ccc(Br)cc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is BLGHBQFPUDNVFI-MBTHVWNTSA-N. The full InChI is InChI=1S/C31H24BrF3O3S/c1-20-17-27(13-14-29(20)38-19-30(36)37)39-16-15-28(23-9-11-26(32)12-10-23)22-7-5-21(6-8-22)24-3-2-4-25(18-24)31(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,36,37)/b28-15-.
What are the key properties of 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 613.50 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10077511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).