(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one

C27H29NO3 — CID 10597956

IUPAC(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-30-23-15-11-21(12-16-23)19-28-26(22-13-17-24(31-2)18-14-22)25(27(28)29)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3/t25-,26-/m1/s1
InChIKeyZFRXKONKALZXTC-CLJLJLNGSA-N
MW415.53 g/mol
LogP5.43
Rot. Bonds9

About (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one

(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10597956) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10597956
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-30-23-15-11-21(12-16-23)19-28-26(22-13-17-24(31-2)18-14-22)25(27(28)29)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3/t25-,26-/m1/s1
InChIKeyZFRXKONKALZXTC-CLJLJLNGSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one (CID 10597956) is (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one is COc1ccc(CN2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is ZFRXKONKALZXTC-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H29NO3/c1-30-23-15-11-21(12-16-23)19-28-26(22-13-17-24(31-2)18-14-22)25(27(28)29)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25-26H,6,9-10,19H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10597956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).