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

C26H27NO3 — CID 10597178

IUPAC(3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-30-23-16-14-22(15-17-23)27-25(21-12-10-20(18-28)11-13-21)24(26(27)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,28H,5,8-9,18H2,1H3/t24-,25-/m1/s1
InChIKeyYEJZUVWQRMCIKW-JWQCQUIFSA-N
MW401.51 g/mol
LogP4.91
Rot. Bonds8

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

(3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (PubChem CID 10597178) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
PubChem CID10597178
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-30-23-16-14-22(15-17-23)27-25(21-12-10-20(18-28)11-13-21)24(26(27)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,28H,5,8-9,18H2,1H3/t24-,25-/m1/s1
InChIKeyYEJZUVWQRMCIKW-JWQCQUIFSA-N
XLogP4.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one (CID 10597178) is (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
The InChIKey is YEJZUVWQRMCIKW-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H27NO3/c1-30-23-16-14-22(15-17-23)27-25(21-12-10-20(18-28)11-13-21)24(26(27)29)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-17,24-25,28H,5,8-9,18H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one?
(3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one is sourced from PubChem (CID 10597178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).