4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid

C27H25NO3 — CID 177372377

IUPAC4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H25NO3/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-21(12-13-24(23)27)25(29)28-17-18-8-10-20(11-9-18)26(30)31/h3-14,16H,15,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUVHXIROGFVWRCW-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.43
Rot. Bonds5

About 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid

4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 177372377) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID177372377
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H25NO3/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-21(12-13-24(23)27)25(29)28-17-18-8-10-20(11-9-18)26(30)31/h3-14,16H,15,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUVHXIROGFVWRCW-UHFFFAOYSA-N
XLogP5.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.43
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-naphthalene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid (CID 177372377) is 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is UVHXIROGFVWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-21(12-13-24(23)27)25(29)28-17-18-8-10-20(11-9-18)26(30)31/h3-14,16H,15,17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid?
4-[[(5,5-dimethyl-8-phenyl-6H-naphthalene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 5.43, 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-naphthalene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 177372377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).