2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid

C25H28ClFO4 — CID 155988991

IUPAC2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cccc(F)c1OCC(=O)O
InChIInChI=1S/C25H28ClFO4/c1-4-6-22-20(16-9-11-17(26)12-10-16)13-19(15(2)3)24(31-22)18-7-5-8-21(27)25(18)30-14-23(28)29/h5,7-12,19-20,22,24H,2,4,6,13-14H2,1,3H3,(H,28,29)/t19-,20-,22+,24-/m1/s1
InChIKeyQCQFIOIIPRGLOE-ZBJYJBBSSA-N
MW446.95 g/mol
LogP6.55
Rot. Bonds8

About 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid

2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid (PubChem CID 155988991) has the molecular formula C25H28ClFO4 and a molecular weight of 446.95 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
PubChem CID155988991
Molecular FormulaC25H28ClFO4
Molecular Weight446.95 g/mol
Exact Mass446.17
IUPAC Name2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cccc(F)c1OCC(=O)O
InChIInChI=1S/C25H28ClFO4/c1-4-6-22-20(16-9-11-17(26)12-10-16)13-19(15(2)3)24(31-22)18-7-5-8-21(27)25(18)30-14-23(28)29/h5,7-12,19-20,22,24H,2,4,6,13-14H2,1,3H3,(H,28,29)/t19-,20-,22+,24-/m1/s1
InChIKeyQCQFIOIIPRGLOE-ZBJYJBBSSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988925
2-[2-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 155989015
2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988833
2-[2-[(2S,3R,5R,6S)-6-ethyl-5-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
CID 175656887
2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989012
2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid
CID 155988937
2-[2-[(2R,3S,5S,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yloxan-2-yl]-6-fluorophenoxy]acetic acid
CID 155989198
2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
CID 155988849
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid
CID 155988902
2-[2-bromo-6-[(2S,3R,5R,6S)-5-(4-ethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989056
2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989333

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid (CID 155988991) is 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](CCC)O[C@@H]1c1cccc(F)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid?
The InChIKey is QCQFIOIIPRGLOE-ZBJYJBBSSA-N. The full InChI is InChI=1S/C25H28ClFO4/c1-4-6-22-20(16-9-11-17(26)12-10-16)13-19(15(2)3)24(31-22)18-7-5-8-21(27)25(18)30-14-23(28)29/h5,7-12,19-20,22,24H,2,4,6,13-14H2,1,3H3,(H,28,29)/t19-,20-,22+,24-/m1/s1.
What are the key properties of 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid?
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid has a molecular weight of 446.95 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid is sourced from PubChem (CID 155988991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).