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

C34H31ClO5 — CID 155988806

IUPAC2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C34H31ClO5/c1-22(2)28-20-29(23-13-15-25(35)16-14-23)33(24-9-5-3-6-10-24)40-34(28)30-19-27(39-26-11-7-4-8-12-26)17-18-31(30)38-21-32(36)37/h3-19,28-29,33-34H,1,20-21H2,2H3,(H,36,37)/t28-,29-,33+,34+/m1/s1
InChIKeyNWAYWVGYWWCEEN-LBEJOGNCSA-N
MW555.07 g/mol
LogP8.77
Rot. Bonds9

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

2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (PubChem CID 155988806) has the molecular formula C34H31ClO5 and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
PubChem CID155988806
Molecular FormulaC34H31ClO5
Molecular Weight555.07 g/mol
Exact Mass554.19
IUPAC Name2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C34H31ClO5/c1-22(2)28-20-29(23-13-15-25(35)16-14-23)33(24-9-5-3-6-10-24)40-34(28)30-19-27(39-26-11-7-4-8-12-26)17-18-31(30)38-21-32(36)37/h3-19,28-29,33-34H,1,20-21H2,2H3,(H,36,37)/t28-,29-,33+,34+/m1/s1
InChIKeyNWAYWVGYWWCEEN-LBEJOGNCSA-N
XLogP8.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175661322
2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988812
2-[2-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988909
2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175656171
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-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989296
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
2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175659594
2-[4-chloro-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
CID 175659449
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (CID 155988806) is 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?
The InChIKey is NWAYWVGYWWCEEN-LBEJOGNCSA-N. The full InChI is InChI=1S/C34H31ClO5/c1-22(2)28-20-29(23-13-15-25(35)16-14-23)33(24-9-5-3-6-10-24)40-34(28)30-19-27(39-26-11-7-4-8-12-26)17-18-31(30)38-21-32(36)37/h3-19,28-29,33-34H,1,20-21H2,2H3,(H,36,37)/t28-,29-,33+,34+/m1/s1.
What are the key properties of 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?
2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid has a molecular weight of 555.07 g/mol, XLogP of 8.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is sourced from PubChem (CID 155988806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).