2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C28H25BrClFO4 — CID 155988833

IUPAC2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(Br)c1OCC(=O)O
InChIInChI=1S/C28H25BrClFO4/c1-16(2)22-14-23(17-6-10-19(30)11-7-17)26(18-8-12-20(31)13-9-18)35-27(22)21-4-3-5-24(29)28(21)34-15-25(32)33/h3-13,22-23,26-27H,1,14-15H2,2H3,(H,32,33)/t22-,23-,26+,27-/m1/s1
InChIKeyVLQXVNFRZRFEEQ-JUIYCPNDSA-N
MW559.86 g/mol
LogP7.88
Rot. Bonds7

About 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155988833) has the molecular formula C28H25BrClFO4 and a molecular weight of 559.86 g/mol. Its IUPAC name is 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155988833
Molecular FormulaC28H25BrClFO4
Molecular Weight559.86 g/mol
Exact Mass558.06
IUPAC Name2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(Br)c1OCC(=O)O
InChIInChI=1S/C28H25BrClFO4/c1-16(2)22-14-23(17-6-10-19(30)11-7-17)26(18-8-12-20(31)13-9-18)35-27(22)21-4-3-5-24(29)28(21)34-15-25(32)33/h3-13,22-23,26-27H,1,14-15H2,2H3,(H,32,33)/t22-,23-,26+,27-/m1/s1
InChIKeyVLQXVNFRZRFEEQ-JUIYCPNDSA-N
XLogP7.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988925
2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
CID 155988849
2-[6-bromo-3-fluoro-2-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988930
2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989333
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
CID 155988991
2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989056
2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989012
2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
CID 175661484
2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid
CID 155989326
2-[2-[(2S,3R,5R,6S)-6-ethyl-5-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
CID 175656887
2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid
CID 155988902
2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989015

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155988833) is 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is VLQXVNFRZRFEEQ-JUIYCPNDSA-N. The full InChI is InChI=1S/C28H25BrClFO4/c1-16(2)22-14-23(17-6-10-19(30)11-7-17)26(18-8-12-20(31)13-9-18)35-27(22)21-4-3-5-24(29)28(21)34-15-25(32)33/h3-13,22-23,26-27H,1,14-15H2,2H3,(H,32,33)/t22-,23-,26+,27-/m1/s1.
What are the key properties of 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 559.86 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155988833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).