4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

C43H43N3O2 — CID 164569567

IUPAC4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
SMILESC1=C(c2ccccc2)c2c(cc(N3CCOCC3)c3ccccc23)OC1(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C43H43N3O2/c1-2-10-32(11-3-1)39-31-43(33-14-18-35(19-15-33)44-22-6-7-23-44,34-16-20-36(21-17-34)45-24-8-9-25-45)48-41-30-40(46-26-28-47-29-27-46)37-12-4-5-13-38(37)42(39)41/h1-5,10-21,30-31H,6-9,22-29H2
InChIKeyYDJRENUPLFHWLG-UHFFFAOYSA-N
MW633.84 g/mol
LogP8.64
Rot. Bonds6

About 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (PubChem CID 164569567) has the molecular formula C43H43N3O2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
PubChem CID164569567
Molecular FormulaC43H43N3O2
Molecular Weight633.84 g/mol
Exact Mass633.34
IUPAC Name4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
SMILESC1=C(c2ccccc2)c2c(cc(N3CCOCC3)c3ccccc23)OC1(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C43H43N3O2/c1-2-10-32(11-3-1)39-31-43(33-14-18-35(19-15-33)44-22-6-7-23-44,34-16-20-36(21-17-34)45-24-8-9-25-45)48-41-30-40(46-26-28-47-29-27-46)37-12-4-5-13-38(37)42(39)41/h1-5,10-21,30-31H,6-9,22-29H2
InChIKeyYDJRENUPLFHWLG-UHFFFAOYSA-N
XLogP8.64
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 58.64
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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (CID 164569567) is 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is C1=C(c2ccccc2)c2c(cc(N3CCOCC3)c3ccccc23)OC1(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The InChIKey is YDJRENUPLFHWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O2/c1-2-10-32(11-3-1)39-31-43(33-14-18-35(19-15-33)44-22-6-7-23-44,34-16-20-36(21-17-34)45-24-8-9-25-45)48-41-30-40(46-26-28-47-29-27-46)37-12-4-5-13-38(37)42(39)41/h1-5,10-21,30-31H,6-9,22-29H2.
What are the key properties of 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine has a molecular weight of 633.84 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenyl-3,3-bis(4-pyrrolidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 164569567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).