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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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).