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

C29H28Cl2O4 — CID 175659449

IUPAC2-[4-chloro-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(Cl)c2)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O
InChIInChI=1S/C29H28Cl2O4/c1-17(2)22-14-23(19-8-5-4-6-9-19)28(20-10-7-11-21(30)13-20)35-29(22)24-15-25(31)18(3)12-26(24)34-16-27(32)33/h4-13,15,22-23,28-29H,1,14,16H2,2-3H3,(H,32,33)/t22-,23-,28+,29+/m1/s1
InChIKeyKMKPONRUPKTTSE-JJUMQRNRSA-N
MW511.45 g/mol
LogP7.94
Rot. Bonds7

About 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

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 (PubChem CID 175659449) has the molecular formula C29H28Cl2O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-chloro-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
PubChem CID175659449
Molecular FormulaC29H28Cl2O4
Molecular Weight511.45 g/mol
Exact Mass510.14
IUPAC Name2-[4-chloro-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(Cl)c2)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O
InChIInChI=1S/C29H28Cl2O4/c1-17(2)22-14-23(19-8-5-4-6-9-19)28(20-10-7-11-21(30)13-20)35-29(22)24-15-25(31)18(3)12-26(24)34-16-27(32)33/h4-13,15,22-23,28-29H,1,14,16H2,2-3H3,(H,32,33)/t22-,23-,28+,29+/m1/s1
InChIKeyKMKPONRUPKTTSE-JJUMQRNRSA-N
XLogP7.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(Cl)c2)O[C@@H]1c1cc(Cl)c(C)cc1OCC(=O)O.
What is the InChIKey of 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?
The InChIKey is KMKPONRUPKTTSE-JJUMQRNRSA-N. The full InChI is InChI=1S/C29H28Cl2O4/c1-17(2)22-14-23(19-8-5-4-6-9-19)28(20-10-7-11-21(30)13-20)35-29(22)24-15-25(31)18(3)12-26(24)34-16-27(32)33/h4-13,15,22-23,28-29H,1,14,16H2,2-3H3,(H,32,33)/t22-,23-,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 511.45 g/mol, XLogP of 7.94, 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,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 175659449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).