N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide

C27H34FNO4 — CID 129459212

IUPACN-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOc1ccc2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CCc3ccc(F)cc3)O[C@@H]21
InChIInChI=1S/C27H34FNO4/c1-18(30)29-15-4-16-31-22-11-13-23-25(17-22)33-27(2,3)24-14-12-21(32-26(23)24)10-7-19-5-8-20(28)9-6-19/h5-6,8-9,11,13,17,21,24,26H,4,7,10,12,14-16H2,1-3H3,(H,29,30)/t21-,24-,26+/m1/s1
InChIKeyWRFHRPHVYQBFRJ-QQSVUBKYSA-N
MW455.57 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide

N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide (PubChem CID 129459212) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide
PubChem CID129459212
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC NameN-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide
SMILESCC(=O)NCCCOc1ccc2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CCc3ccc(F)cc3)O[C@@H]21
InChIInChI=1S/C27H34FNO4/c1-18(30)29-15-4-16-31-22-11-13-23-25(17-22)33-27(2,3)24-14-12-21(32-26(23)24)10-7-19-5-8-20(28)9-6-19/h5-6,8-9,11,13,17,21,24,26H,4,7,10,12,14-16H2,1-3H3,(H,29,30)/t21-,24-,26+/m1/s1
InChIKeyWRFHRPHVYQBFRJ-QQSVUBKYSA-N
XLogP5.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide with MolForge

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Related Compounds

4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid
CID 110147271
N-[3-(4-fluorophenyl)propyl]acetamide
CID 58997658
(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
CID 110166257
N-[2-[6-(4-phenylbutoxy)-2,3-dihydro-1H-inden-1-yl]ethyl]acetamide
CID 25271168
N-[3-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111229264
N-[6-[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-6-oxohexyl]acetamide
CID 110147830
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171
N-[3-[4-(cyclooctylmethyl)phenoxy]propyl]acetamide
CID 142221811
2-(cyclopropylmethoxy)-N-[3-(4-fluorophenoxy)propyl]propanamide
CID 86866435
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601729

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide?
The IUPAC name of N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide (CID 129459212) is N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide.
What is the SMILES notation for N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide?
The canonical SMILES for N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide is CC(=O)NCCCOc1ccc2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CCc3ccc(F)cc3)O[C@@H]21.
What is the InChIKey of N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide?
The InChIKey is WRFHRPHVYQBFRJ-QQSVUBKYSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-18(30)29-15-4-16-31-22-11-13-23-25(17-22)33-27(2,3)24-14-12-21(32-26(23)24)10-7-19-5-8-20(28)9-6-19/h5-6,8-9,11,13,17,21,24,26H,4,7,10,12,14-16H2,1-3H3,(H,29,30)/t21-,24-,26+/m1/s1.
What are the key properties of N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide?
N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide has a molecular weight of 455.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S,4aR,10bR)-2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]acetamide is sourced from PubChem (CID 129459212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).