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

C36H39NO4 — CID 165146975

IUPAC4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C36H39NO4/c1-38-36(39-2)29-19-21-37(22-20-29)30-15-13-28(14-16-30)35-32-18-17-31(40-24-26-9-5-3-6-10-26)23-34(32)41-25-33(35)27-11-7-4-8-12-27/h3-18,23,29,33,35-36H,19-22,24-25H2,1-2H3
InChIKeyLUZVBJWVFZSXQP-UHFFFAOYSA-N
MW549.71 g/mol
LogP7.41
Rot. Bonds9

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

4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine (PubChem CID 165146975) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
PubChem CID165146975
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C36H39NO4/c1-38-36(39-2)29-19-21-37(22-20-29)30-15-13-28(14-16-30)35-32-18-17-31(40-24-26-9-5-3-6-10-26)23-34(32)41-25-33(35)27-11-7-4-8-12-27/h3-18,23,29,33,35-36H,19-22,24-25H2,1-2H3
InChIKeyLUZVBJWVFZSXQP-UHFFFAOYSA-N
XLogP7.41
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.41
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-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593
4-(dimethoxymethyl)-1-[4-[3-(3-fluoro-5-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidine
CID 170706662
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 18355547
N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 18800928
(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 158697882
(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 157198591
1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
CID 155196578
4-(dimethoxymethyl)-1-[4-[(1R,2S)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706641
4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706130
4-(dimethoxymethyl)-1-[4-[(3S,4S)-7-(oxan-2-yloxy)-3-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine
CID 170564507
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine (CID 165146975) is 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine is COC(OC)C1CCN(c2ccc(C3c4ccc(OCc5ccccc5)cc4OCC3c3ccccc3)cc2)CC1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine?
The InChIKey is LUZVBJWVFZSXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-38-36(39-2)29-19-21-37(22-20-29)30-15-13-28(14-16-30)35-32-18-17-31(40-24-26-9-5-3-6-10-26)23-34(32)41-25-33(35)27-11-7-4-8-12-27/h3-18,23,29,33,35-36H,19-22,24-25H2,1-2H3.
What are the key properties of 4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine?
4-(dimethoxymethyl)-1-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine has a molecular weight of 549.71 g/mol, XLogP of 7.41, 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-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine is sourced from PubChem (CID 165146975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).