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

C22H25NO3 — CID 44377135

IUPAC4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCC1(CCC(C2=C1C=CC(=C2)/C(=N/O)/C3=CC=C(C=C3)C(=O)O)(C)C)C
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23-26)14-5-7-15(8-6-14)20(24)25/h5-10,13,26H,11-12H2,1-4H3,(H,24,25)/b23-19+
InChIKeyVCOHBTMCODPNLQ-FCDQGJHFSA-N
MW351.40 g/mol
LogP6.20
Rot. Bonds3

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

4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 44377135) has the molecular formula C22H25NO3 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
PubChem CID44377135
Molecular FormulaC22H25NO3
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCC1(CCC(C2=C1C=CC(=C2)/C(=N/O)/C3=CC=C(C=C3)C(=O)O)(C)C)C
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23-26)14-5-7-15(8-6-14)20(24)25/h5-10,13,26H,11-12H2,1-4H3,(H,24,25)/b23-19+
InChIKeyVCOHBTMCODPNLQ-FCDQGJHFSA-N
XLogP6.20
TPSA69.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity558

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 44377135) is 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is CC1(CCC(C2=C1C=CC(=C2)/C(=N/O)/C3=CC=C(C=C3)C(=O)O)(C)C)C.
What is the InChIKey of 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The InChIKey is VCOHBTMCODPNLQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)19(23-26)14-5-7-15(8-6-14)20(24)25/h5-10,13,26H,11-12H2,1-4H3,(H,24,25)/b23-19+.
What are the key properties of 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 351.40 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 44377135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).