4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine

C35H34F2N2O5 — CID 23228085

IUPAC4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2=Cc3c(cc(N4CCOCC4)c4ccccc34)OC2(c2cc(F)c(OC)c(F)c2)N2CCOCC2)cc1
InChIInChI=1S/C35H34F2N2O5/c1-40-25-9-7-23(8-10-25)29-21-28-26-5-3-4-6-27(26)32(38-11-15-42-16-12-38)22-33(28)44-35(29,39-13-17-43-18-14-39)24-19-30(36)34(41-2)31(37)20-24/h3-10,19-22H,11-18H2,1-2H3
InChIKeyKCONWDIPYWBIOB-UHFFFAOYSA-N
MW600.66 g/mol
LogP6.09
Rot. Bonds6

About 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine

4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine (PubChem CID 23228085) has the molecular formula C35H34F2N2O5 and a molecular weight of 600.66 g/mol. Its IUPAC name is 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine
PubChem CID23228085
Molecular FormulaC35H34F2N2O5
Molecular Weight600.66 g/mol
Exact Mass600.24
IUPAC Name4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2=Cc3c(cc(N4CCOCC4)c4ccccc34)OC2(c2cc(F)c(OC)c(F)c2)N2CCOCC2)cc1
InChIInChI=1S/C35H34F2N2O5/c1-40-25-9-7-23(8-10-25)29-21-28-26-5-3-4-6-27(26)32(38-11-15-42-16-12-38)22-33(28)44-35(29,39-13-17-43-18-14-39)24-19-30(36)34(41-2)31(37)20-24/h3-10,19-22H,11-18H2,1-2H3
InChIKeyKCONWDIPYWBIOB-UHFFFAOYSA-N
XLogP6.09
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine (CID 23228085) is 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine is COc1ccc(C2=Cc3c(cc(N4CCOCC4)c4ccccc34)OC2(c2cc(F)c(OC)c(F)c2)N2CCOCC2)cc1.
What is the InChIKey of 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine?
The InChIKey is KCONWDIPYWBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N2O5/c1-40-25-9-7-23(8-10-25)29-21-28-26-5-3-4-6-27(26)32(38-11-15-42-16-12-38)22-33(28)44-35(29,39-13-17-43-18-14-39)24-19-30(36)34(41-2)31(37)20-24/h3-10,19-22H,11-18H2,1-2H3.
What are the key properties of 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine?
4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine has a molecular weight of 600.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-3-morpholin-4-ylbenzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 23228085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).