3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid

C26H21NO3 — CID 118191080

IUPAC3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-16-12-21(26(29)30)13-17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyVGTNMRTXSYPQNW-UHFFFAOYSA-N
MW395.46 g/mol
LogP6.07
Rot. Bonds4

About 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid

3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid (PubChem CID 118191080) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
PubChem CID118191080
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-16-12-21(26(29)30)13-17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyVGTNMRTXSYPQNW-UHFFFAOYSA-N
XLogP6.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid (CID 118191080) is 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12.
What is the InChIKey of 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The InChIKey is VGTNMRTXSYPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-16-12-21(26(29)30)13-17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 118191080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).