2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid

C27H26FNO5 — CID 121379553

IUPAC2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
SMILESNC(=O)Cc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(OCC3CC3)c2)c1F
InChIInChI=1S/C27H26FNO5/c28-27-20(13-25(29)30)5-3-6-23(27)21-10-18(11-22(12-21)33-15-17-8-9-17)16-34-24-7-2-1-4-19(24)14-26(31)32/h1-7,10-12,17H,8-9,13-16H2,(H2,29,30)(H,31,32)
InChIKeyYMMGPJVLWYSKEJ-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.52
Rot. Bonds11

About 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121379553) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
PubChem CID121379553
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
SMILESNC(=O)Cc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(OCC3CC3)c2)c1F
InChIInChI=1S/C27H26FNO5/c28-27-20(13-25(29)30)5-3-6-23(27)21-10-18(11-22(12-21)33-15-17-8-9-17)16-34-24-7-2-1-4-19(24)14-26(31)32/h1-7,10-12,17H,8-9,13-16H2,(H2,29,30)(H,31,32)
InChIKeyYMMGPJVLWYSKEJ-UHFFFAOYSA-N
XLogP4.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid (CID 121379553) is 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid is NC(=O)Cc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(OCC3CC3)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is YMMGPJVLWYSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c28-27-20(13-25(29)30)5-3-6-23(27)21-10-18(11-22(12-21)33-15-17-8-9-17)16-34-24-7-2-1-4-19(24)14-26(31)32/h1-7,10-12,17H,8-9,13-16H2,(H2,29,30)(H,31,32).
What are the key properties of 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).