2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H22ClFO3 — CID 56602524

IUPAC2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClFO3/c1-13-11-15-12-17(25)9-10-18(15)20(14-5-7-16(24)8-6-14)19(13)21(22(26)27)28-23(2,3)4/h5-12,21H,1-4H3,(H,26,27)
InChIKeyBBIGUXDQNOJTJB-UHFFFAOYSA-N
MW400.88 g/mol
LogP6.55
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56602524) has the molecular formula C23H22ClFO3 and a molecular weight of 400.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56602524
Molecular FormulaC23H22ClFO3
Molecular Weight400.88 g/mol
Exact Mass400.12
IUPAC Name2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H22ClFO3/c1-13-11-15-12-17(25)9-10-18(15)20(14-5-7-16(24)8-6-14)19(13)21(22(26)27)28-23(2,3)4/h5-12,21H,1-4H3,(H,26,27)
InChIKeyBBIGUXDQNOJTJB-UHFFFAOYSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-(4-chlorophenyl)-6-fluoro-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-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56602524) is 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BBIGUXDQNOJTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO3/c1-13-11-15-12-17(25)9-10-18(15)20(14-5-7-16(24)8-6-14)19(13)21(22(26)27)28-23(2,3)4/h5-12,21H,1-4H3,(H,26,27).
What are the key properties of 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 400.88 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56602524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).