(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one

C29H33NO3 — CID 10646916

IUPAC(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)33-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(31)30(27)23-15-19-24(32-4)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3/t26-,27-/m1/s1
InChIKeyDMTMNHQDKFBTNO-KAYWLYCHSA-N
MW443.59 g/mol
LogP6.60
Rot. Bonds8

About (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10646916) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10646916
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-29(2,3)33-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(31)30(27)23-15-19-24(32-4)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3/t26-,27-/m1/s1
InChIKeyDMTMNHQDKFBTNO-KAYWLYCHSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10671216
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
CID 10670168
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
CID 54087118
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(3R,4S)-1,4-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 101159877
(4R)-3,4-bis(4-methoxyphenyl)-5-(3-phenylpropyl)-1,3-oxazolidin-2-one
CID 25064172
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10812133

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one (CID 10646916) is (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is DMTMNHQDKFBTNO-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H33NO3/c1-29(2,3)33-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(31)30(27)23-15-19-24(32-4)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 443.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10646916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).