4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine

C42H51NO3 — CID 18800929

IUPAC4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine
SMILESCCCCCCCCCC(Oc1ccc(C2c3ccc(Cc4ccccc4)cc3OCC2c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C42H51NO3/c1-2-3-4-5-6-7-14-19-41(43-26-28-44-29-27-43)46-37-23-21-36(22-24-37)42-38-25-20-34(30-33-15-10-8-11-16-33)31-40(38)45-32-39(42)35-17-12-9-13-18-35/h8-13,15-18,20-25,31,39,41-42H,2-7,14,19,26-30,32H2,1H3
InChIKeyMWZHMDUQIGMZDH-UHFFFAOYSA-N
MW617.87 g/mol
LogP9.76
Rot. Bonds15

About 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine

4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine (PubChem CID 18800929) has the molecular formula C42H51NO3 and a molecular weight of 617.87 g/mol. Its IUPAC name is 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine.

Molecular Properties

Compound Name4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine
PubChem CID18800929
Molecular FormulaC42H51NO3
Molecular Weight617.87 g/mol
Exact Mass617.39
IUPAC Name4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine
SMILESCCCCCCCCCC(Oc1ccc(C2c3ccc(Cc4ccccc4)cc3OCC2c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C42H51NO3/c1-2-3-4-5-6-7-14-19-41(43-26-28-44-29-27-43)46-37-23-21-36(22-24-37)42-38-25-20-34(30-33-15-10-8-11-16-33)31-40(38)45-32-39(42)35-17-12-9-13-18-35/h8-13,15-18,20-25,31,39,41-42H,2-7,14,19,26-30,32H2,1H3
InChIKeyMWZHMDUQIGMZDH-UHFFFAOYSA-N
XLogP9.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine?
The IUPAC name of 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine (CID 18800929) is 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine.
What is the SMILES notation for 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine?
The canonical SMILES for 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine is CCCCCCCCCC(Oc1ccc(C2c3ccc(Cc4ccccc4)cc3OCC2c2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine?
The InChIKey is MWZHMDUQIGMZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51NO3/c1-2-3-4-5-6-7-14-19-41(43-26-28-44-29-27-43)46-37-23-21-36(22-24-37)42-38-25-20-34(30-33-15-10-8-11-16-33)31-40(38)45-32-39(42)35-17-12-9-13-18-35/h8-13,15-18,20-25,31,39,41-42H,2-7,14,19,26-30,32H2,1H3.
What are the key properties of 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine?
4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine has a molecular weight of 617.87 g/mol, XLogP of 9.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(7-benzyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]decyl]morpholine is sourced from PubChem (CID 18800929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).