(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C25H25NO7 — CID 50915196

IUPAC(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C25H25NO7/c1-30-19-10-7-15(11-18(19)28)23-22(14-5-8-17(27)9-6-14)25(29)26(23)16-12-20(31-2)24(33-4)21(13-16)32-3/h5-13,22-23,27-28H,1-4H3/t22-,23-/m1/s1
InChIKeyNXNAGXYORWSFHM-DHIUTWEWSA-N
MW451.48 g/mol
LogP4.00
Rot. Bonds7

About (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 50915196) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID50915196
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C25H25NO7/c1-30-19-10-7-15(11-18(19)28)23-22(14-5-8-17(27)9-6-14)25(29)26(23)16-12-20(31-2)24(33-4)21(13-16)32-3/h5-13,22-23,27-28H,1-4H3/t22-,23-/m1/s1
InChIKeyNXNAGXYORWSFHM-DHIUTWEWSA-N
XLogP4.00
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 50915196) is (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is NXNAGXYORWSFHM-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25NO7/c1-30-19-10-7-15(11-18(19)28)23-22(14-5-8-17(27)9-6-14)25(29)26(23)16-12-20(31-2)24(33-4)21(13-16)32-3/h5-13,22-23,27-28H,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 451.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 50915196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).