4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine

C28H28FNO3 — CID 1107537

IUPAC4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
SMILESCCOc1ccc(C2=C(CN3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C28H28FNO3/c1-2-32-23-13-9-21(10-14-23)28-25(19-30-15-17-31-18-16-30)27(20-7-11-22(29)12-8-20)24-5-3-4-6-26(24)33-28/h3-14,27H,2,15-19H2,1H3/t27-/m0/s1
InChIKeySDILMVGNWPKUBF-MHZLTWQESA-N
MW445.53 g/mol
LogP5.49
Rot. Bonds6

About 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine

4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine (PubChem CID 1107537) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
PubChem CID1107537
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
SMILESCCOc1ccc(C2=C(CN3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C28H28FNO3/c1-2-32-23-13-9-21(10-14-23)28-25(19-30-15-17-31-18-16-30)27(20-7-11-22(29)12-8-20)24-5-3-4-6-26(24)33-28/h3-14,27H,2,15-19H2,1H3/t27-/m0/s1
InChIKeySDILMVGNWPKUBF-MHZLTWQESA-N
XLogP5.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine (CID 1107537) is 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine is CCOc1ccc(C2=C(CN3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1.
What is the InChIKey of 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine?
The InChIKey is SDILMVGNWPKUBF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FNO3/c1-2-32-23-13-9-21(10-14-23)28-25(19-30-15-17-31-18-16-30)27(20-7-11-22(29)12-8-20)24-5-3-4-6-26(24)33-28/h3-14,27H,2,15-19H2,1H3/t27-/m0/s1.
What are the key properties of 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine?
4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine has a molecular weight of 445.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine is sourced from PubChem (CID 1107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).