N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide

C24H30FNO5 — CID 170402590

IUPACN-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCOC1C(C)OC(Cc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(O)C1O
InChIInChI=1S/C24H30FNO5/c1-14-24(30-3)23(29)22(28)21(31-14)12-16-7-8-17(9-10-26-15(2)27)20(11-16)18-5-4-6-19(25)13-18/h4-8,11,13-14,21-24,28-29H,9-10,12H2,1-3H3,(H,26,27)
InChIKeyOJFROPHOHYOYMZ-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.24
Rot. Bonds7

About N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide

N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide (PubChem CID 170402590) has the molecular formula C24H30FNO5 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
PubChem CID170402590
Molecular FormulaC24H30FNO5
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC NameN-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCOC1C(C)OC(Cc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(O)C1O
InChIInChI=1S/C24H30FNO5/c1-14-24(30-3)23(29)22(28)21(31-14)12-16-7-8-17(9-10-26-15(2)27)20(11-16)18-5-4-6-19(25)13-18/h4-8,11,13-14,21-24,28-29H,9-10,12H2,1-3H3,(H,26,27)
InChIKeyOJFROPHOHYOYMZ-UHFFFAOYSA-N
XLogP2.24
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3-methylphenyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]phenyl]ethyl]acetamide
CID 157320847
[(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-[(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-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-[(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
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
[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
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-[[(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
CID 157243310
CID 157243310
[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide (CID 170402590) is N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide is COC1C(C)OC(Cc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)C(O)C1O.
What is the InChIKey of N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The InChIKey is OJFROPHOHYOYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5/c1-14-24(30-3)23(29)22(28)21(31-14)12-16-7-8-17(9-10-26-15(2)27)20(11-16)18-5-4-6-19(25)13-18/h4-8,11,13-14,21-24,28-29H,9-10,12H2,1-3H3,(H,26,27).
What are the key properties of N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide has a molecular weight of 431.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 170402590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).