2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

C25H27NO3 — CID 138489974

IUPAC2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCC(=O)c1c(C(=O)O)ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1N
InChIInChI=1S/C25H27NO3/c1-15(27)21-18(23(28)29)10-9-17(22(21)26)8-6-16-7-11-19-20(14-16)25(4,5)13-12-24(19,2)3/h7,9-11,14H,12-13,26H2,1-5H3,(H,28,29)
InChIKeyVCPDFGPPLHWCND-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.92
Rot. Bonds2

About 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 138489974) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
PubChem CID138489974
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCC(=O)c1c(C(=O)O)ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1N
InChIInChI=1S/C25H27NO3/c1-15(27)21-18(23(28)29)10-9-17(22(21)26)8-6-16-7-11-19-20(14-16)25(4,5)13-12-24(19,2)3/h7,9-11,14H,12-13,26H2,1-5H3,(H,28,29)
InChIKeyVCPDFGPPLHWCND-UHFFFAOYSA-N
XLogP4.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 178096887
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
CID 18357913
2-tert-butyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyloxy]benzoic acid
CID 139804116
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
CID 22619432
2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid
CID 67660330
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
CID 19786981
2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate
CID 54705148
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;1,1,4,4-tetramethyl-2-prop-1-en-2-yl-2,3-dihydronaphthalene
CID 67585796
sodium;hydride;2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid
CID 173391917

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The IUPAC name of 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (CID 138489974) is 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.
What is the SMILES notation for 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The canonical SMILES for 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is CC(=O)c1c(C(=O)O)ccc(C#Cc2ccc3c(c2)C(C)(C)CCC3(C)C)c1N.
What is the InChIKey of 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The InChIKey is VCPDFGPPLHWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-15(27)21-18(23(28)29)10-9-17(22(21)26)8-6-16-7-11-19-20(14-16)25(4,5)13-12-24(19,2)3/h7,9-11,14H,12-13,26H2,1-5H3,(H,28,29).
What are the key properties of 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-amino-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 138489974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).