4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine

C37H40FNO4 — CID 170706662

IUPAC4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4COC3c3cc(C)cc(F)c3)cc2)CC1
InChIInChI=1S/C37H40FNO4/c1-25-19-29(21-31(38)20-25)36-35(27-9-11-32(12-10-27)39-17-15-28(16-18-39)37(40-2)41-3)34-14-13-33(22-30(34)24-43-36)42-23-26-7-5-4-6-8-26/h4-14,19-22,28,35-37H,15-18,23-24H2,1-3H3
InChIKeyAEFNGPNYITXVHK-UHFFFAOYSA-N
MW581.73 g/mol
LogP7.95
Rot. Bonds9

About 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine

4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine (PubChem CID 170706662) has the molecular formula C37H40FNO4 and a molecular weight of 581.73 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
PubChem CID170706662
Molecular FormulaC37H40FNO4
Molecular Weight581.73 g/mol
Exact Mass581.29
IUPAC Name4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4COC3c3cc(C)cc(F)c3)cc2)CC1
InChIInChI=1S/C37H40FNO4/c1-25-19-29(21-31(38)20-25)36-35(27-9-11-32(12-10-27)39-17-15-28(16-18-39)37(40-2)41-3)34-14-13-33(22-30(34)24-43-36)42-23-26-7-5-4-6-8-26/h4-14,19-22,28,35-37H,15-18,23-24H2,1-3H3
InChIKeyAEFNGPNYITXVHK-UHFFFAOYSA-N
XLogP7.95
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
CID 165146975
(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 170706342
(3R,4R)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-fluorophenyl]-3-phenyl-3,4-dihydro-1H-isochromen-7-ol
CID 170706021
4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 177249806
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
fluoromethane;1-[4-[(2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-methylidenepiperidine;methane
CID 142368158
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706130
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol
CID 134579644
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine (CID 170706662) is 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine is COC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4COC3c3cc(C)cc(F)c3)cc2)CC1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine?
The InChIKey is AEFNGPNYITXVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FNO4/c1-25-19-29(21-31(38)20-25)36-35(27-9-11-32(12-10-27)39-17-15-28(16-18-39)37(40-2)41-3)34-14-13-33(22-30(34)24-43-36)42-23-26-7-5-4-6-8-26/h4-14,19-22,28,35-37H,15-18,23-24H2,1-3H3.
What are the key properties of 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine?
4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine has a molecular weight of 581.73 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine is sourced from PubChem (CID 170706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).