(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one

C25H24INO3 — CID 101159877

IUPAC(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](CCCc3ccc(I)cc3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H24INO3/c1-30-22-15-11-20(12-16-22)27-24(18-7-13-21(28)14-8-18)23(25(27)29)4-2-3-17-5-9-19(26)10-6-17/h5-16,23-24,28H,2-4H2,1H3/t23-,24-/m0/s1
InChIKeyPXABAPIJDXYYHP-ZEQRLZLVSA-N
MW513.38 g/mol
LogP5.73
Rot. Bonds7

About (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one

(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 101159877) has the molecular formula C25H24INO3 and a molecular weight of 513.38 g/mol. Its IUPAC name is (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID101159877
Molecular FormulaC25H24INO3
Molecular Weight513.38 g/mol
Exact Mass513.08
IUPAC Name(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](CCCc3ccc(I)cc3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H24INO3/c1-30-22-15-11-20(12-16-22)27-24(18-7-13-21(28)14-8-18)23(25(27)29)4-2-3-17-5-9-19(26)10-6-17/h5-16,23-24,28H,2-4H2,1H3/t23-,24-/m0/s1
InChIKeyPXABAPIJDXYYHP-ZEQRLZLVSA-N
XLogP5.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10646916
(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
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
CID 54087118
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 23572748
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one (CID 101159877) is (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one is COc1ccc(N2C(=O)[C@@H](CCCc3ccc(I)cc3)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is PXABAPIJDXYYHP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H24INO3/c1-30-22-15-11-20(12-16-22)27-24(18-7-13-21(28)14-8-18)23(25(27)29)4-2-3-17-5-9-19(26)10-6-17/h5-16,23-24,28H,2-4H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one?
(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 513.38 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 101159877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).