(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

C39H37FNO6P — CID 15952219

IUPAC(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H37FNO6P/c1-45-48(44,46-2)33-20-15-28(16-21-33)30-17-22-34(37(25-30)47-26-27-9-5-3-6-10-27)38-35(39(43)41(38)32-11-7-4-8-12-32)23-24-36(42)29-13-18-31(40)19-14-29/h3-22,25,35-36,38,42H,23-24,26H2,1-2H3/t35-,36+,38-/m1/s1
InChIKeyPRDSCMFYOXRXON-KAVYFVQBSA-N
MW665.70 g/mol
LogP8.40
Rot. Bonds13

About (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one

(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (PubChem CID 15952219) has the molecular formula C39H37FNO6P and a molecular weight of 665.70 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
PubChem CID15952219
Molecular FormulaC39H37FNO6P
Molecular Weight665.70 g/mol
Exact Mass665.23
IUPAC Name(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H37FNO6P/c1-45-48(44,46-2)33-20-15-28(16-21-33)30-17-22-34(37(25-30)47-26-27-9-5-3-6-10-27)38-35(39(43)41(38)32-11-7-4-8-12-32)23-24-36(42)29-13-18-31(40)19-14-29/h3-22,25,35-36,38,42H,23-24,26H2,1-2H3/t35-,36+,38-/m1/s1
InChIKeyPRDSCMFYOXRXON-KAVYFVQBSA-N
XLogP8.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one (CID 15952219) is (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is COP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
The InChIKey is PRDSCMFYOXRXON-KAVYFVQBSA-N. The full InChI is InChI=1S/C39H37FNO6P/c1-45-48(44,46-2)33-20-15-28(16-21-33)30-17-22-34(37(25-30)47-26-27-9-5-3-6-10-27)38-35(39(43)41(38)32-11-7-4-8-12-32)23-24-36(42)29-13-18-31(40)19-14-29/h3-22,25,35-36,38,42H,23-24,26H2,1-2H3/t35-,36+,38-/m1/s1.
What are the key properties of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one?
(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one has a molecular weight of 665.70 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 15952219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).