4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid

C23H26FNO3 — CID 11211272

IUPAC4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c(F)cc21
InChIInChI=1S/C23H26FNO3/c1-22(2)9-10-23(3,4)18-12-19(24)16(11-17(18)22)20(26)25-13-14-5-7-15(8-6-14)21(27)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyAVTOYOKZUCRLOV-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.80
Rot. Bonds4

About 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid

4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 11211272) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID11211272
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c(F)cc21
InChIInChI=1S/C23H26FNO3/c1-22(2)9-10-23(3,4)18-12-19(24)16(11-17(18)22)20(26)25-13-14-5-7-15(8-6-14)21(27)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyAVTOYOKZUCRLOV-UHFFFAOYSA-N
XLogP4.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid (CID 11211272) is 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c(F)cc21.
What is the InChIKey of 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is AVTOYOKZUCRLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-22(2)9-10-23(3,4)18-12-19(24)16(11-17(18)22)20(26)25-13-14-5-7-15(8-6-14)21(27)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid?
4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 383.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 11211272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).