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

C26H30Cl2O4 — CID 175657571

IUPAC2-[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
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](C(C)C)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O
InChIInChI=1S/C26H30Cl2O4/c1-14(2)19-11-20(17-6-8-18(27)9-7-17)25(15(3)4)32-26(19)21-12-22(28)16(5)10-23(21)31-13-24(29)30/h6-10,12,15,19-20,25-26H,1,11,13H2,2-5H3,(H,29,30)/t19-,20-,25+,26+/m1/s1
InChIKeyMDADBEWEEZTFFJ-RGOSMPGBSA-N
MW477.43 g/mol
LogP7.23
Rot. Bonds7

About 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

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 (PubChem CID 175657571) has the molecular formula C26H30Cl2O4 and a molecular weight of 477.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175657571
Molecular FormulaC26H30Cl2O4
Molecular Weight477.43 g/mol
Exact Mass476.15
IUPAC Name2-[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
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](C(C)C)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O
InChIInChI=1S/C26H30Cl2O4/c1-14(2)19-11-20(17-6-8-18(27)9-7-17)25(15(3)4)32-26(19)21-12-22(28)16(5)10-23(21)31-13-24(29)30/h6-10,12,15,19-20,25-26H,1,11,13H2,2-5H3,(H,29,30)/t19-,20-,25+,26+/m1/s1
InChIKeyMDADBEWEEZTFFJ-RGOSMPGBSA-N
XLogP7.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 57.23
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-[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-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989296
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-[(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-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,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-[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-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175659086
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](C(C)C)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O.
What is the InChIKey of 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?
The InChIKey is MDADBEWEEZTFFJ-RGOSMPGBSA-N. The full InChI is InChI=1S/C26H30Cl2O4/c1-14(2)19-11-20(17-6-8-18(27)9-7-17)25(15(3)4)32-26(19)21-12-22(28)16(5)10-23(21)31-13-24(29)30/h6-10,12,15,19-20,25-26H,1,11,13H2,2-5H3,(H,29,30)/t19-,20-,25+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.43 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175657571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).