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

C28H34ClFO4 — CID 155989046

IUPAC2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C28H34ClFO4/c1-4-5-6-10-13-25-22(19-11-8-7-9-12-19)16-21(18(2)3)27(34-25)23-14-20(30)15-24(29)28(23)33-17-26(31)32/h7-9,11-12,14-15,21-22,25,27H,2,4-6,10,13,16-17H2,1,3H3,(H,31,32)/t21-,22-,25+,27+/m1/s1
InChIKeyOWGWSPAOYHRPBN-BYJJWCKGSA-N
MW489.03 g/mol
LogP7.72
Rot. Bonds11

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

2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989046) has the molecular formula C28H34ClFO4 and a molecular weight of 489.03 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-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-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989046
Molecular FormulaC28H34ClFO4
Molecular Weight489.03 g/mol
Exact Mass488.21
IUPAC Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C28H34ClFO4/c1-4-5-6-10-13-25-22(19-11-8-7-9-12-19)16-21(18(2)3)27(34-25)23-14-20(30)15-24(29)28(23)33-17-26(31)32/h7-9,11-12,14-15,21-22,25,27H,2,4-6,10,13,16-17H2,1,3H3,(H,31,32)/t21-,22-,25+,27+/m1/s1
InChIKeyOWGWSPAOYHRPBN-BYJJWCKGSA-N
XLogP7.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.03
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-5-phenyl-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-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989046) is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-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-hexyl-5-phenyl-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-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](CCCCCC)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-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is OWGWSPAOYHRPBN-BYJJWCKGSA-N. The full InChI is InChI=1S/C28H34ClFO4/c1-4-5-6-10-13-25-22(19-11-8-7-9-12-19)16-21(18(2)3)27(34-25)23-14-20(30)15-24(29)28(23)33-17-26(31)32/h7-9,11-12,14-15,21-22,25,27H,2,4-6,10,13,16-17H2,1,3H3,(H,31,32)/t21-,22-,25+,27+/m1/s1.
What are the key properties of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 489.03 g/mol, XLogP of 7.72, 11 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-hexyl-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).