4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid

C40H35FN2O7 — CID 21083188

IUPAC4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid
SMILESCOc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)c3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H35FN2O7/c1-49-32-16-6-27(7-17-32)37-35(22-23-36(44)26-4-12-30(41)13-5-26)39(46)43(37)31-14-2-25(3-15-31)24-42-38(45)28-8-18-33(19-9-28)50-34-20-10-29(11-21-34)40(47)48/h2-21,35-37,44H,22-24H2,1H3,(H,42,45)(H,47,48)
InChIKeyJUNQIUQYFKAGLJ-UHFFFAOYSA-N
MW674.73 g/mol
LogP7.47
Rot. Bonds13

About 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid

4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid (PubChem CID 21083188) has the molecular formula C40H35FN2O7 and a molecular weight of 674.73 g/mol. Its IUPAC name is 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid
PubChem CID21083188
Molecular FormulaC40H35FN2O7
Molecular Weight674.73 g/mol
Exact Mass674.24
IUPAC Name4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid
SMILESCOc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)c3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H35FN2O7/c1-49-32-16-6-27(7-17-32)37-35(22-23-36(44)26-4-12-30(41)13-5-26)39(46)43(37)31-14-2-25(3-15-31)24-42-38(45)28-8-18-33(19-9-28)50-34-20-10-29(11-21-34)40(47)48/h2-21,35-37,44H,22-24H2,1H3,(H,42,45)(H,47,48)
InChIKeyJUNQIUQYFKAGLJ-UHFFFAOYSA-N
XLogP7.47
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid (CID 21083188) is 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid is COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)c3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid?
The InChIKey is JUNQIUQYFKAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN2O7/c1-49-32-16-6-27(7-17-32)37-35(22-23-36(44)26-4-12-30(41)13-5-26)39(46)43(37)31-14-2-25(3-15-31)24-42-38(45)28-8-18-33(19-9-28)50-34-20-10-29(11-21-34)40(47)48/h2-21,35-37,44H,22-24H2,1H3,(H,42,45)(H,47,48).
What are the key properties of 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid?
4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid has a molecular weight of 674.73 g/mol, XLogP of 7.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylcarbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 21083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).