4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C23H27NO3 — CID 11793226

IUPAC4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,27H,10-11H2,1-5H3,(H,25,26)/b24-20-
InChIKeyZDSBRLPUWAHPHO-GFMRDNFCSA-N
MW365.47 g/mol
LogP5.27
Rot. Bonds3

About 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 11793226) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
PubChem CID11793226
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,27H,10-11H2,1-5H3,(H,25,26)/b24-20-
InChIKeyZDSBRLPUWAHPHO-GFMRDNFCSA-N
XLogP5.27
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 11793226) is 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is Cc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The InChIKey is ZDSBRLPUWAHPHO-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,27H,10-11H2,1-5H3,(H,25,26)/b24-20-.
What are the key properties of 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 365.47 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 11793226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).