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

C25H29BrO4 — CID 155989056

IUPAC2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(CC)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O
InChIInChI=1S/C25H29BrO4/c1-5-17-9-11-18(12-10-17)21-13-20(15(2)3)24(30-16(21)4)19-7-6-8-22(26)25(19)29-14-23(27)28/h6-12,16,20-21,24H,2,5,13-14H2,1,3-4H3,(H,27,28)/t16-,20+,21-,24+/m0/s1
InChIKeyPXBSGIHOIPWVEO-OEZJKNOUSA-N
MW473.41 g/mol
LogP6.30
Rot. Bonds7

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

2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989056) has the molecular formula C25H29BrO4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989056
Molecular FormulaC25H29BrO4
Molecular Weight473.41 g/mol
Exact Mass472.12
IUPAC Name2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(CC)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O
InChIInChI=1S/C25H29BrO4/c1-5-17-9-11-18(12-10-17)21-13-20(15(2)3)24(30-16(21)4)19-7-6-8-22(26)25(19)29-14-23(27)28/h6-12,16,20-21,24H,2,5,13-14H2,1,3-4H3,(H,27,28)/t16-,20+,21-,24+/m0/s1
InChIKeyPXBSGIHOIPWVEO-OEZJKNOUSA-N
XLogP6.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 56.30
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-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-[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
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
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-[(2S,3S,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
CID 175656944
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-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
CID 155988991
2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655968
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-[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-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid
CID 155988937
2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
CID 175657563

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(CC)cc2)[C@H](C)O[C@@H]1c1cccc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is PXBSGIHOIPWVEO-OEZJKNOUSA-N. The full InChI is InChI=1S/C25H29BrO4/c1-5-17-9-11-18(12-10-17)21-13-20(15(2)3)24(30-16(21)4)19-7-6-8-22(26)25(19)29-14-23(27)28/h6-12,16,20-21,24H,2,5,13-14H2,1,3-4H3,(H,27,28)/t16-,20+,21-,24+/m0/s1.
What are the key properties of 2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 473.41 g/mol, XLogP of 6.30, 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,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).