2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

C24H24ClNO4 — CID 139501074

IUPAC2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C24H24ClNO4/c1-24(2,23(27)28)30-22-5-3-4-20(14-22)26-15-17-8-12-21(13-9-17)29-16-18-6-10-19(25)11-7-18/h3-14,26H,15-16H2,1-2H3,(H,27,28)
InChIKeyZYHPANMOZQEOFY-UHFFFAOYSA-N
MW425.91 g/mol
LogP5.77
Rot. Bonds9

About 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 139501074) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID139501074
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C24H24ClNO4/c1-24(2,23(27)28)30-22-5-3-4-20(14-22)26-15-17-8-12-21(13-9-17)29-16-18-6-10-19(25)11-7-18/h3-14,26H,15-16H2,1-2H3,(H,27,28)
InChIKeyZYHPANMOZQEOFY-UHFFFAOYSA-N
XLogP5.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (CID 139501074) is 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZYHPANMOZQEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-24(2,23(27)28)30-22-5-3-4-20(14-22)26-15-17-8-12-21(13-9-17)29-16-18-6-10-19(25)11-7-18/h3-14,26H,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 425.91 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139501074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).