2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid

C32H28ClNO4 — CID 11785805

IUPAC2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1cccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)cc2)c1
InChIInChI=1S/C32H28ClNO4/c33-26-14-12-25(13-15-26)32(18-5-19-32)31(37)34-27-16-10-23(11-17-27)24-8-4-9-28(21-24)38-29(30(35)36)20-22-6-2-1-3-7-22/h1-4,6-17,21,29H,5,18-20H2,(H,34,37)(H,35,36)
InChIKeyDONYVNAHRNISBD-UHFFFAOYSA-N
MW526.03 g/mol
LogP7.14
Rot. Bonds9

About 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid

2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 11785805) has the molecular formula C32H28ClNO4 and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID11785805
Molecular FormulaC32H28ClNO4
Molecular Weight526.03 g/mol
Exact Mass525.17
IUPAC Name2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1cccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)cc2)c1
InChIInChI=1S/C32H28ClNO4/c33-26-14-12-25(13-15-26)32(18-5-19-32)31(37)34-27-16-10-23(11-17-27)24-8-4-9-28(21-24)38-29(30(35)36)20-22-6-2-1-3-7-22/h1-4,6-17,21,29H,5,18-20H2,(H,34,37)(H,35,36)
InChIKeyDONYVNAHRNISBD-UHFFFAOYSA-N
XLogP7.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid (CID 11785805) is 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Oc1cccc(-c2ccc(NC(=O)C3(c4ccc(Cl)cc4)CCC3)cc2)c1.
What is the InChIKey of 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is DONYVNAHRNISBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO4/c33-26-14-12-25(13-15-26)32(18-5-19-32)31(37)34-27-16-10-23(11-17-27)24-8-4-9-28(21-24)38-29(30(35)36)20-22-6-2-1-3-7-22/h1-4,6-17,21,29H,5,18-20H2,(H,34,37)(H,35,36).
What are the key properties of 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid?
2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 526.03 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 11785805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).