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

C25H30FNO6 — CID 153364985

IUPACN-[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
SMILESC=CC[C@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C25H30FNO6/c1-4-6-21-24(31-3)22(29)23(30)25(33-21)32-19-10-9-16(11-12-27-15(2)28)20(14-19)17-7-5-8-18(26)13-17/h4-5,7-10,13-14,21-25,29-30H,1,6,11-12H2,2-3H3,(H,27,28)/t21-,22+,23-,24+,25-/m1/s1
InChIKeyKUBNDLDRLMPOAY-MBWGTIHESA-N
MW459.51 g/mol
LogP2.59
Rot. Bonds9

About 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

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 (PubChem CID 153364985) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153364985
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-[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
SMILESC=CC[C@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C25H30FNO6/c1-4-6-21-24(31-3)22(29)23(30)25(33-21)32-19-10-9-16(11-12-27-15(2)28)20(14-19)17-7-5-8-18(26)13-17/h4-5,7-10,13-14,21-25,29-30H,1,6,11-12H2,2-3H3,(H,27,28)/t21-,22+,23-,24+,25-/m1/s1
InChIKeyKUBNDLDRLMPOAY-MBWGTIHESA-N
XLogP2.59
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
CID 158410274
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
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
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
[(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-[[(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
N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170402590
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977
CID 157243310
CID 157243310
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H]1O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.
What is the InChIKey of 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?
The InChIKey is KUBNDLDRLMPOAY-MBWGTIHESA-N. The full InChI is InChI=1S/C25H30FNO6/c1-4-6-21-24(31-3)22(29)23(30)25(33-21)32-19-10-9-16(11-12-27-15(2)28)20(14-19)17-7-5-8-18(26)13-17/h4-5,7-10,13-14,21-25,29-30H,1,6,11-12H2,2-3H3,(H,27,28)/t21-,22+,23-,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.51 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153364985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).