(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid

C22H25FO4 — CID 68841276

IUPAC(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
SMILESCO[C@H](CC(C/C=C/COCc1ccccc1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H25FO4/c1-26-21(18-10-12-20(23)13-11-18)15-19(22(24)25)9-5-6-14-27-16-17-7-3-2-4-8-17/h2-8,10-13,19,21H,9,14-16H2,1H3,(H,24,25)/b6-5+/t19?,21-/m1/s1
InChIKeyDDFGTUZETOPIAX-TWQOZBAOSA-N
MW372.44 g/mol
LogP4.77
Rot. Bonds11

About (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid

(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid (PubChem CID 68841276) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
PubChem CID68841276
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
SMILESCO[C@H](CC(C/C=C/COCc1ccccc1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H25FO4/c1-26-21(18-10-12-20(23)13-11-18)15-19(22(24)25)9-5-6-14-27-16-17-7-3-2-4-8-17/h2-8,10-13,19,21H,9,14-16H2,1H3,(H,24,25)/b6-5+/t19?,21-/m1/s1
InChIKeyDDFGTUZETOPIAX-TWQOZBAOSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.77
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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Related Compounds

(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
CID 139490254
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
CID 54578512
methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
CID 87136249
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
CID 59568886
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
CID 70288235
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
(2S)-2-[(Z)-3-phenylmethoxyprop-1-enyl]heptanoic acid
CID 101175569
5-phenylmethoxypent-3-enal
CID 54324259
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid?
The IUPAC name of (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid (CID 68841276) is (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid?
The canonical SMILES for (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid is CO[C@H](CC(C/C=C/COCc1ccccc1)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid?
The InChIKey is DDFGTUZETOPIAX-TWQOZBAOSA-N. The full InChI is InChI=1S/C22H25FO4/c1-26-21(18-10-12-20(23)13-11-18)15-19(22(24)25)9-5-6-14-27-16-17-7-3-2-4-8-17/h2-8,10-13,19,21H,9,14-16H2,1H3,(H,24,25)/b6-5+/t19?,21-/m1/s1.
What are the key properties of (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid?
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid has a molecular weight of 372.44 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid is sourced from PubChem (CID 68841276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).