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

C28H26Cl2O4 — CID 155989296

IUPAC2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C28H26Cl2O4/c1-17(2)23-15-24(19-9-6-10-20(29)13-19)27(18-7-4-3-5-8-18)34-28(23)22-12-11-21(30)14-25(22)33-16-26(31)32/h3-14,23-24,27-28H,1,15-16H2,2H3,(H,31,32)/t23-,24-,27+,28-/m1/s1
InChIKeySZMPAZUMECBOKN-KSZYUSJVSA-N
MW497.42 g/mol
LogP7.64
Rot. Bonds7

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

2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989296) has the molecular formula C28H26Cl2O4 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989296
Molecular FormulaC28H26Cl2O4
Molecular Weight497.42 g/mol
Exact Mass496.12
IUPAC Name2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C28H26Cl2O4/c1-17(2)23-15-24(19-9-6-10-20(29)13-19)27(18-7-4-3-5-8-18)34-28(23)22-12-11-21(30)14-25(22)33-16-26(31)32/h3-14,23-24,27-28H,1,15-16H2,2H3,(H,31,32)/t23-,24-,27+,28-/m1/s1
InChIKeySZMPAZUMECBOKN-KSZYUSJVSA-N
XLogP7.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 57.64
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-[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-[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-[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-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 155988806
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-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid
CID 155989335
2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988986
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-[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-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-[4-chloro-2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-propan-2-yl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
CID 175657571

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccccc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is SZMPAZUMECBOKN-KSZYUSJVSA-N. The full InChI is InChI=1S/C28H26Cl2O4/c1-17(2)23-15-24(19-9-6-10-20(29)13-19)27(18-7-4-3-5-8-18)34-28(23)22-12-11-21(30)14-25(22)33-16-26(31)32/h3-14,23-24,27-28H,1,15-16H2,2H3,(H,31,32)/t23-,24-,27+,28-/m1/s1.
What are the key properties of 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 497.42 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).