3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid

C23H27NO2 — CID 67875463

IUPAC3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1/N=C/c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-15-7-6-8-17(21(25)26)20(15)24-14-16-9-10-18-19(13-16)23(4,5)12-11-22(18,2)3/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)/b24-14+
InChIKeyFGFPDVXXMXGJHT-ZVHZXABRSA-N
MW349.47 g/mol
LogP5.79
Rot. Bonds3

About 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid

3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid (PubChem CID 67875463) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid
PubChem CID67875463
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1/N=C/c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-15-7-6-8-17(21(25)26)20(15)24-14-16-9-10-18-19(13-16)23(4,5)12-11-22(18,2)3/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)/b24-14+
InChIKeyFGFPDVXXMXGJHT-ZVHZXABRSA-N
XLogP5.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid (CID 67875463) is 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid is Cc1cccc(C(=O)O)c1/N=C/c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid?
The InChIKey is FGFPDVXXMXGJHT-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15-7-6-8-17(21(25)26)20(15)24-14-16-9-10-18-19(13-16)23(4,5)12-11-22(18,2)3/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)/b24-14+.
What are the key properties of 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid?
3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid has a molecular weight of 349.47 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 67875463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).