(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one

C28H31NO6 — CID 11294517

IUPAC(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
SMILESCOCOc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-32-18-35-24-12-4-19(5-13-24)26(30)17-16-25-27(20-6-10-22(33-2)11-7-20)29(28(25)31)21-8-14-23(34-3)15-9-21/h4-15,25-27,30H,16-18H2,1-3H3/t25-,26?,27-/m1/s1
InChIKeyJROINEXKTJZVST-HMJWCELSSA-N
MW477.56 g/mol
LogP4.90
Rot. Bonds11

About (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one

(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one (PubChem CID 11294517) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
PubChem CID11294517
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
SMILESCOCOc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-32-18-35-24-12-4-19(5-13-24)26(30)17-16-25-27(20-6-10-22(33-2)11-7-20)29(28(25)31)21-8-14-23(34-3)15-9-21/h4-15,25-27,30H,16-18H2,1-3H3/t25-,26?,27-/m1/s1
InChIKeyJROINEXKTJZVST-HMJWCELSSA-N
XLogP4.90
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(3S,4R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 159825691
1-(4-aminophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 59812754
1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 21083167
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]propanamide
CID 58948197
2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetic acid
CID 69462523
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]azetidin-2-one
CID 11655665
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate
CID 59839613
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one (CID 11294517) is (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one is COCOc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The InChIKey is JROINEXKTJZVST-HMJWCELSSA-N. The full InChI is InChI=1S/C28H31NO6/c1-32-18-35-24-12-4-19(5-13-24)26(30)17-16-25-27(20-6-10-22(33-2)11-7-20)29(28(25)31)21-8-14-23(34-3)15-9-21/h4-15,25-27,30H,16-18H2,1-3H3/t25-,26?,27-/m1/s1.
What are the key properties of (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
(3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one has a molecular weight of 477.56 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-hydroxy-3-[4-(methoxymethoxy)phenyl]propyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 11294517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).