(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C37H37NO5 — CID 1397882

IUPAC(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(OCCN3CCOCC3)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)O2
InChIInChI=1S/C37H37NO5/c39-31-21-28(25-7-3-1-4-8-25)23-33-36(31)35(27-11-13-30(14-12-27)42-20-17-38-15-18-41-19-16-38)37-32(40)22-29(24-34(37)43-33)26-9-5-2-6-10-26/h1-14,28-29,35H,15-24H2/t28-,29-/m1/s1
InChIKeyQZZCZVJCDCJUIJ-FQLXRVMXSA-N
MW575.70 g/mol
LogP6.31
Rot. Bonds7

About (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 1397882) has the molecular formula C37H37NO5 and a molecular weight of 575.70 g/mol. Its IUPAC name is (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID1397882
Molecular FormulaC37H37NO5
Molecular Weight575.70 g/mol
Exact Mass575.27
IUPAC Name(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(OCCN3CCOCC3)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)O2
InChIInChI=1S/C37H37NO5/c39-31-21-28(25-7-3-1-4-8-25)23-33-36(31)35(27-11-13-30(14-12-27)42-20-17-38-15-18-41-19-16-38)37-32(40)22-29(24-34(37)43-33)26-9-5-2-6-10-26/h1-14,28-29,35H,15-24H2/t28-,29-/m1/s1
InChIKeyQZZCZVJCDCJUIJ-FQLXRVMXSA-N
XLogP6.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-phenylprop-2-yn-1-amine
CID 118384318
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
7-(2-morpholin-4-ylethoxy)-2-phenylchromen-4-one
CID 162359717
4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]morpholine
CID 803266
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 1397882) is (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(OCCN3CCOCC3)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)O2.
What is the InChIKey of (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is QZZCZVJCDCJUIJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H37NO5/c39-31-21-28(25-7-3-1-4-8-25)23-33-36(31)35(27-11-13-30(14-12-27)42-20-17-38-15-18-41-19-16-38)37-32(40)22-29(24-34(37)43-33)26-9-5-2-6-10-26/h1-14,28-29,35H,15-24H2/t28-,29-/m1/s1.
What are the key properties of (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
(3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 575.70 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-9-[4-(2-morpholin-4-ylethoxy)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1397882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).