4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid

C26H24FNO2 — CID 69197464

IUPAC4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(CNc3ccc(C(=O)O)cc3F)ccc21
InChIInChI=1S/C26H24FNO2/c1-26(2)13-12-20(18-6-4-3-5-7-18)21-14-17(8-10-22(21)26)16-28-24-11-9-19(25(29)30)15-23(24)27/h3-12,14-15,28H,13,16H2,1-2H3,(H,29,30)
InChIKeyODZUINIMBVVGSH-UHFFFAOYSA-N
MW401.48 g/mol
LogP6.25
Rot. Bonds5

About 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 69197464) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
PubChem CID69197464
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(CNc3ccc(C(=O)O)cc3F)ccc21
InChIInChI=1S/C26H24FNO2/c1-26(2)13-12-20(18-6-4-3-5-7-18)21-14-17(8-10-22(21)26)16-28-24-11-9-19(25(29)30)15-23(24)27/h3-12,14-15,28H,13,16H2,1-2H3,(H,29,30)
InChIKeyODZUINIMBVVGSH-UHFFFAOYSA-N
XLogP6.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid (CID 69197464) is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(CNc3ccc(C(=O)O)cc3F)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is ODZUINIMBVVGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO2/c1-26(2)13-12-20(18-6-4-3-5-7-18)21-14-17(8-10-22(21)26)16-28-24-11-9-19(25(29)30)15-23(24)27/h3-12,14-15,28H,13,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid?
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 401.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 69197464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).