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

C25H28ClFO4 — CID 155989007

IUPAC2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C25H28ClFO4/c1-5-22-19(16-8-6-15(4)7-9-16)12-18(14(2)3)24(31-22)20-10-17(27)11-21(26)25(20)30-13-23(28)29/h6-11,18-19,22,24H,2,5,12-13H2,1,3-4H3,(H,28,29)/t18-,19-,22+,24+/m1/s1
InChIKeyXIAKQKYJWSXJHJ-RANWGYSASA-N
MW446.95 g/mol
LogP6.47
Rot. Bonds7

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

2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid (PubChem CID 155989007) has the molecular formula C25H28ClFO4 and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
PubChem CID155989007
Molecular FormulaC25H28ClFO4
Molecular Weight446.95 g/mol
Exact Mass446.17
IUPAC Name2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C25H28ClFO4/c1-5-22-19(16-8-6-15(4)7-9-16)12-18(14(2)3)24(31-22)20-10-17(27)11-21(26)25(20)30-13-23(28)29/h6-11,18-19,22,24H,2,5,12-13H2,1,3-4H3,(H,28,29)/t18-,19-,22+,24+/m1/s1
InChIKeyXIAKQKYJWSXJHJ-RANWGYSASA-N
XLogP6.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 56.47
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-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid (CID 155989007) is 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is XIAKQKYJWSXJHJ-RANWGYSASA-N. The full InChI is InChI=1S/C25H28ClFO4/c1-5-22-19(16-8-6-15(4)7-9-16)12-18(14(2)3)24(31-22)20-10-17(27)11-21(26)25(20)30-13-23(28)29/h6-11,18-19,22,24H,2,5,12-13H2,1,3-4H3,(H,28,29)/t18-,19-,22+,24+/m1/s1.
What are the key properties of 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid?
2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 446.95 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 155989007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).