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

C73H72F2N2O10P2 — CID 158532965

IUPAC(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)cc1.COP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H39FNO5P.C33H33FNO5P/c1-28(30-15-20-33(41)21-16-30)14-24-37-39(42(40(37)43)34-12-8-5-9-13-34)36-25-19-32(26-38(36)47-27-29-10-6-4-7-11-29)31-17-22-35(23-18-31)48(44,45-2)46-3;1-22(23-10-15-26(34)16-11-23)9-19-30-32(35(33(30)37)27-7-5-4-6-8-27)29-20-14-25(21-31(29)36)24-12-17-28(18-13-24)41(38,39-2)40-3/h4-13,15-23,25-26,28,37,39H,14,24,27H2,1-3H3;4-8,10-18,20-22,30,32,36H,9,19H2,1-3H3/t28-,37+,39+;22-,30+,32+/m00/s1
InChIKeyHNPGHQOBRJGJMV-GZYCUUSDSA-N
MW1237.33 g/mol
LogP17.07
Rot. Bonds23

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

(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one (PubChem CID 158532965) has the molecular formula C73H72F2N2O10P2 and a molecular weight of 1237.33 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one
PubChem CID158532965
Molecular FormulaC73H72F2N2O10P2
Molecular Weight1237.33 g/mol
Exact Mass1236.46
IUPAC Name(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one
SMILESCOP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)cc1.COP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H39FNO5P.C33H33FNO5P/c1-28(30-15-20-33(41)21-16-30)14-24-37-39(42(40(37)43)34-12-8-5-9-13-34)36-25-19-32(26-38(36)47-27-29-10-6-4-7-11-29)31-17-22-35(23-18-31)48(44,45-2)46-3;1-22(23-10-15-26(34)16-11-23)9-19-30-32(35(33(30)37)27-7-5-4-6-8-27)29-20-14-25(21-31(29)36)24-12-17-28(18-13-24)41(38,39-2)40-3/h4-13,15-23,25-26,28,37,39H,14,24,27H2,1-3H3;4-8,10-18,20-22,30,32,36H,9,19H2,1-3H3/t28-,37+,39+;22-,30+,32+/m00/s1
InChIKeyHNPGHQOBRJGJMV-GZYCUUSDSA-N
XLogP17.07
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.33
LogP ≤ 517.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one (CID 158532965) is (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one is COP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(O)c2)cc1.COP(=O)(OC)c1ccc(-c2ccc([C@@H]3[C@@H](CC[C@H](C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one?
The InChIKey is HNPGHQOBRJGJMV-GZYCUUSDSA-N. The full InChI is InChI=1S/C40H39FNO5P.C33H33FNO5P/c1-28(30-15-20-33(41)21-16-30)14-24-37-39(42(40(37)43)34-12-8-5-9-13-34)36-25-19-32(26-38(36)47-27-29-10-6-4-7-11-29)31-17-22-35(23-18-31)48(44,45-2)46-3;1-22(23-10-15-26(34)16-11-23)9-19-30-32(35(33(30)37)27-7-5-4-6-8-27)29-20-14-25(21-31(29)36)24-12-17-28(18-13-24)41(38,39-2)40-3/h4-13,15-23,25-26,28,37,39H,14,24,27H2,1-3H3;4-8,10-18,20-22,30,32,36H,9,19H2,1-3H3/t28-,37+,39+;22-,30+,32+/m00/s1.
What are the key properties of (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one?
(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one has a molecular weight of 1237.33 g/mol, XLogP of 17.07, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one;(3R,4S)-4-[4-(4-dimethoxyphosphorylphenyl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)butyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 158532965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).