2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid

C28H31NO3 — CID 88627802

IUPAC2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid
SMILESCCc1ccc2cc(C(=NO)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1C(=O)O
InChIInChI=1S/C28H31NO3/c1-6-17-7-8-18-15-19(9-11-21(18)24(17)26(30)31)25(29-32)20-10-12-22-23(16-20)28(4,5)14-13-27(22,2)3/h7-12,15-16,32H,6,13-14H2,1-5H3,(H,30,31)
InChIKeyGAHPXPGPLFNPLX-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.68
Rot. Bonds4

About 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid

2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid (PubChem CID 88627802) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid
PubChem CID88627802
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid
SMILESCCc1ccc2cc(C(=NO)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1C(=O)O
InChIInChI=1S/C28H31NO3/c1-6-17-7-8-18-15-19(9-11-21(18)24(17)26(30)31)25(29-32)20-10-12-22-23(16-20)28(4,5)14-13-27(22,2)3/h7-12,15-16,32H,6,13-14H2,1-5H3,(H,30,31)
InChIKeyGAHPXPGPLFNPLX-UHFFFAOYSA-N
XLogP6.68
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.68
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 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid (CID 88627802) is 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid is CCc1ccc2cc(C(=NO)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1C(=O)O.
What is the InChIKey of 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid?
The InChIKey is GAHPXPGPLFNPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-6-17-7-8-18-15-19(9-11-21(18)24(17)26(30)31)25(29-32)20-10-12-22-23(16-20)28(4,5)14-13-27(22,2)3/h7-12,15-16,32H,6,13-14H2,1-5H3,(H,30,31).
What are the key properties of 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid?
2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 88627802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).