[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate

C33H36FNO5 — CID 158410274

IUPAC[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
SMILESC=CC[C@@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(OC(=O)c2ccccc2)[C@H](C)[C@H]1C
InChIInChI=1S/C33H36FNO5/c1-5-10-30-21(2)22(3)31(40-32(37)25-11-7-6-8-12-25)33(39-30)38-28-16-15-24(17-18-35-23(4)36)29(20-28)26-13-9-14-27(34)19-26/h5-9,11-16,19-22,30-31,33H,1,10,17-18H2,2-4H3,(H,35,36)/t21-,22-,30+,31?,33-/m1/s1
InChIKeyFWWQBCXKPCFEEK-WFOIFUQOSA-N
MW545.65 g/mol
LogP6.35
Rot. Bonds10

About [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate

[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate (PubChem CID 158410274) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
PubChem CID158410274
Molecular FormulaC33H36FNO5
Molecular Weight545.65 g/mol
Exact Mass545.26
IUPAC Name[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
SMILESC=CC[C@@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(OC(=O)c2ccccc2)[C@H](C)[C@H]1C
InChIInChI=1S/C33H36FNO5/c1-5-10-30-21(2)22(3)31(40-32(37)25-11-7-6-8-12-25)33(39-30)38-28-16-15-24(17-18-35-23(4)36)29(20-28)26-13-9-14-27(34)19-26/h5-9,11-16,19-22,30-31,33H,1,10,17-18H2,2-4H3,(H,35,36)/t21-,22-,30+,31?,33-/m1/s1
InChIKeyFWWQBCXKPCFEEK-WFOIFUQOSA-N
XLogP6.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977
[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
CID 170404848
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
CID 157243310
CID 157243310
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate?
The IUPAC name of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate (CID 158410274) is [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate is C=CC[C@@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(OC(=O)c2ccccc2)[C@H](C)[C@H]1C.
What is the InChIKey of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate?
The InChIKey is FWWQBCXKPCFEEK-WFOIFUQOSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-5-10-30-21(2)22(3)31(40-32(37)25-11-7-6-8-12-25)33(39-30)38-28-16-15-24(17-18-35-23(4)36)29(20-28)26-13-9-14-27(34)19-26/h5-9,11-16,19-22,30-31,33H,1,10,17-18H2,2-4H3,(H,35,36)/t21-,22-,30+,31?,33-/m1/s1.
What are the key properties of [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate?
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate has a molecular weight of 545.65 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate is sourced from PubChem (CID 158410274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).