methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane

C31H39NO3 — CID 90958030

IUPACmethanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
SMILESCO.c1ccc(C2COc3ccccc3C2c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C30H35NO2.CH4O/c1-2-9-20-31(19-8-1)21-10-22-32-26-17-15-25(16-18-26)30-27-13-6-7-14-29(27)33-23-28(30)24-11-4-3-5-12-24;1-2/h3-7,11-18,28,30H,1-2,8-10,19-23H2;2H,1H3
InChIKeyWAMIJPFEXFNCOL-UHFFFAOYSA-N
MW473.66 g/mol
LogP6.25
Rot. Bonds7

About methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane

methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane (PubChem CID 90958030) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane.

Molecular Properties

Compound Namemethanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
PubChem CID90958030
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Namemethanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
SMILESCO.c1ccc(C2COc3ccccc3C2c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C30H35NO2.CH4O/c1-2-9-20-31(19-8-1)21-10-22-32-26-17-15-25(16-18-26)30-27-13-6-7-14-29(27)33-23-28(30)24-11-4-3-5-12-24;1-2/h3-7,11-18,28,30H,1-2,8-10,19-23H2;2H,1H3
InChIKeyWAMIJPFEXFNCOL-UHFFFAOYSA-N
XLogP6.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 56975749
3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 19603869
4-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 20703979
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 18355537
3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 67603233
1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
CID 18355523
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804

Frequently Asked Questions

What is the IUPAC name of methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane?
The IUPAC name of methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane (CID 90958030) is methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane.
What is the SMILES notation for methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane?
The canonical SMILES for methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane is CO.c1ccc(C2COc3ccccc3C2c2ccc(OCCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane?
The InChIKey is WAMIJPFEXFNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2.CH4O/c1-2-9-20-31(19-8-1)21-10-22-32-26-17-15-25(16-18-26)30-27-13-6-7-14-29(27)33-23-28(30)24-11-4-3-5-12-24;1-2/h3-7,11-18,28,30H,1-2,8-10,19-23H2;2H,1H3.
What are the key properties of methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane?
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane has a molecular weight of 473.66 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane is sourced from PubChem (CID 90958030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).