2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H30FNO3 — CID 77404958

IUPAC2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2cc(F)cc(N3CCCC3)c2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30FNO3/c1-17-13-18-9-5-6-10-22(18)24(23(17)25(26(30)31)32-27(2,3)4)19-14-20(28)16-21(15-19)29-11-7-8-12-29/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,30,31)
InChIKeyHKZVJXZTSCULGH-UHFFFAOYSA-N
MW435.54 g/mol
LogP6.50
Rot. Bonds5

About 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77404958) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77404958
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2cc(F)cc(N3CCCC3)c2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30FNO3/c1-17-13-18-9-5-6-10-22(18)24(23(17)25(26(30)31)32-27(2,3)4)19-14-20(28)16-21(15-19)29-11-7-8-12-29/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,30,31)
InChIKeyHKZVJXZTSCULGH-UHFFFAOYSA-N
XLogP6.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77404958) is 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2ccccc2c(-c2cc(F)cc(N3CCCC3)c2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HKZVJXZTSCULGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-17-13-18-9-5-6-10-22(18)24(23(17)25(26(30)31)32-27(2,3)4)19-14-20(28)16-21(15-19)29-11-7-8-12-29/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,30,31).
What are the key properties of 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 435.54 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77404958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).