4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine

C38H40FNO4 — CID 158789412

IUPAC4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccc(C)c(C)c4)COc4cc(OCc5ccccc5)ccc43)cc2F)CC1
InChIInChI=1S/C38H40FNO4/c1-25-10-11-29(20-26(25)2)33-24-44-36-22-31(43-23-27-8-6-5-7-9-27)13-14-32(36)37(33)30-12-15-35(34(39)21-30)40-18-16-28(17-19-40)38(41-3)42-4/h5-15,20-22,28,38H,16-19,23-24H2,1-4H3
InChIKeyNXKQNZPSQGIBNX-UHFFFAOYSA-N
MW593.74 g/mol
LogP8.21
Rot. Bonds9

About 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine

4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine (PubChem CID 158789412) has the molecular formula C38H40FNO4 and a molecular weight of 593.74 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine
PubChem CID158789412
Molecular FormulaC38H40FNO4
Molecular Weight593.74 g/mol
Exact Mass593.29
IUPAC Name4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccc(C)c(C)c4)COc4cc(OCc5ccccc5)ccc43)cc2F)CC1
InChIInChI=1S/C38H40FNO4/c1-25-10-11-29(20-26(25)2)33-24-44-36-22-31(43-23-27-8-6-5-7-9-27)13-14-32(36)37(33)30-12-15-35(34(39)21-30)40-18-16-28(17-19-40)38(41-3)42-4/h5-15,20-22,28,38H,16-19,23-24H2,1-4H3
InChIKeyNXKQNZPSQGIBNX-UHFFFAOYSA-N
XLogP8.21
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594
4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
CID 165146975
3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide
CID 140899220
4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
CID 170706662
2-[4-(dimethoxymethyl)piperidin-1-yl]-5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyridine
CID 170706092
4-(4-bromo-3-fluorophenyl)-7-phenylmethoxy-2H-chromene
CID 170728358
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide
CID 175884371

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine (CID 158789412) is 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine is COC(OC)C1CCN(c2ccc(C3=C(c4ccc(C)c(C)c4)COc4cc(OCc5ccccc5)ccc43)cc2F)CC1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine?
The InChIKey is NXKQNZPSQGIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FNO4/c1-25-10-11-29(20-26(25)2)33-24-44-36-22-31(43-23-27-8-6-5-7-9-27)13-14-32(36)37(33)30-12-15-35(34(39)21-30)40-18-16-28(17-19-40)38(41-3)42-4/h5-15,20-22,28,38H,16-19,23-24H2,1-4H3.
What are the key properties of 4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine?
4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine has a molecular weight of 593.74 g/mol, XLogP of 8.21, 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-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine is sourced from PubChem (CID 158789412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).