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

C24H26ClFO4 — CID 155988953

IUPAC2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C24H26ClFO4/c1-13(2)18-11-19(16-7-5-14(3)6-8-16)15(4)30-23(18)20-9-17(26)10-21(25)24(20)29-12-22(27)28/h5-10,15,18-19,23H,1,11-12H2,2-4H3,(H,27,28)/t15-,18+,19-,23-/m0/s1
InChIKeyQEJIFLSLWLJXHG-HZNUMKHLSA-N
MW432.92 g/mol
LogP6.08
Rot. Bonds6

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

2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155988953) has the molecular formula C24H26ClFO4 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155988953
Molecular FormulaC24H26ClFO4
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C24H26ClFO4/c1-13(2)18-11-19(16-7-5-14(3)6-8-16)15(4)30-23(18)20-9-17(26)10-21(25)24(20)29-12-22(27)28/h5-10,15,18-19,23H,1,11-12H2,2-4H3,(H,27,28)/t15-,18+,19-,23-/m0/s1
InChIKeyQEJIFLSLWLJXHG-HZNUMKHLSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 56.08
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-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155988953) is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is QEJIFLSLWLJXHG-HZNUMKHLSA-N. The full InChI is InChI=1S/C24H26ClFO4/c1-13(2)18-11-19(16-7-5-14(3)6-8-16)15(4)30-23(18)20-9-17(26)10-21(25)24(20)29-12-22(27)28/h5-10,15,18-19,23H,1,11-12H2,2-4H3,(H,27,28)/t15-,18+,19-,23-/m0/s1.
What are the key properties of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 432.92 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155988953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).