(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid

C30H29F2NO7 — CID 142148980

IUPAC(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)C[C@H](O[C@@H](CCC2C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c2ccc(F)cc2)O1
InChIInChI=1S/C30H29F2NO7/c31-19-5-1-17(2-6-19)25(39-27-16-23(35)15-26(40-27)30(37)38)14-13-24-28(18-3-11-22(34)12-4-18)33(29(24)36)21-9-7-20(32)8-10-21/h1-12,23-28,34-35H,13-16H2,(H,37,38)/t23-,24?,25-,26-,27+,28?/m0/s1
InChIKeyUPYOHCZFHOHSCF-YQEBRMDESA-N
MW553.56 g/mol
LogP4.86
Rot. Bonds9

About (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 142148980) has the molecular formula C30H29F2NO7 and a molecular weight of 553.56 g/mol. Its IUPAC name is (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID142148980
Molecular FormulaC30H29F2NO7
Molecular Weight553.56 g/mol
Exact Mass553.19
IUPAC Name(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)C[C@H](O[C@@H](CCC2C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c2ccc(F)cc2)O1
InChIInChI=1S/C30H29F2NO7/c31-19-5-1-17(2-6-19)25(39-27-16-23(35)15-26(40-27)30(37)38)14-13-24-28(18-3-11-22(34)12-4-18)33(29(24)36)21-9-7-20(32)8-10-21/h1-12,23-28,34-35H,13-16H2,(H,37,38)/t23-,24?,25-,26-,27+,28?/m0/s1
InChIKeyUPYOHCZFHOHSCF-YQEBRMDESA-N
XLogP4.86
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523503
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 143511829
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 57369484
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one
CID 59264461
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-methylphenyl)azetidin-2-one
CID 143047029
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)butyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59141820
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid (CID 142148980) is (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)C[C@H](O[C@@H](CCC2C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c2ccc(F)cc2)O1.
What is the InChIKey of (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is UPYOHCZFHOHSCF-YQEBRMDESA-N. The full InChI is InChI=1S/C30H29F2NO7/c31-19-5-1-17(2-6-19)25(39-27-16-23(35)15-26(40-27)30(37)38)14-13-24-28(18-3-11-22(34)12-4-18)33(29(24)36)21-9-7-20(32)8-10-21/h1-12,23-28,34-35H,13-16H2,(H,37,38)/t23-,24?,25-,26-,27+,28?/m0/s1.
What are the key properties of (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 553.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 142148980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).