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

C26H30ClFO4 — CID 155989016

IUPAC2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C26H30ClFO4/c1-14(2)17-6-8-18(9-7-17)21-12-20(15(3)4)25(32-16(21)5)22-10-19(28)11-23(27)26(22)31-13-24(29)30/h6-11,14,16,20-21,25H,3,12-13H2,1-2,4-5H3,(H,29,30)/t16-,20+,21-,25-/m0/s1
InChIKeyUFSMOQLRKLWQDF-KAMWDBRHSA-N
MW460.97 g/mol
LogP6.89
Rot. Bonds7

About 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989016) has the molecular formula C26H30ClFO4 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989016
Molecular FormulaC26H30ClFO4
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C26H30ClFO4/c1-14(2)17-6-8-18(9-7-17)21-12-20(15(3)4)25(32-16(21)5)22-10-19(28)11-23(27)26(22)31-13-24(29)30/h6-11,14,16,20-21,25H,3,12-13H2,1-2,4-5H3,(H,29,30)/t16-,20+,21-,25-/m0/s1
InChIKeyUFSMOQLRKLWQDF-KAMWDBRHSA-N
XLogP6.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 56.89
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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989016) is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C(C)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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is UFSMOQLRKLWQDF-KAMWDBRHSA-N. The full InChI is InChI=1S/C26H30ClFO4/c1-14(2)17-6-8-18(9-7-17)21-12-20(15(3)4)25(32-16(21)5)22-10-19(28)11-23(27)26(22)31-13-24(29)30/h6-11,14,16,20-21,25H,3,12-13H2,1-2,4-5H3,(H,29,30)/t16-,20+,21-,25-/m0/s1.
What are the key properties of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 460.97 g/mol, XLogP of 6.89, 7 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-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).