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

C27H35NO3 — CID 10137005

IUPAC4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO3/c1-7-8-15-31-28-24(19-9-11-20(12-10-19)25(29)30)21-17-23-22(16-18(21)2)26(3,4)13-14-27(23,5)6/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,29,30)/b28-24+
InChIKeyGLIFUSMUFJYVMG-ZZIIXHQDSA-N
MW421.58 g/mol
LogP6.61
Rot. Bonds7

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

4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 10137005) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
PubChem CID10137005
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO3/c1-7-8-15-31-28-24(19-9-11-20(12-10-19)25(29)30)21-17-23-22(16-18(21)2)26(3,4)13-14-27(23,5)6/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,29,30)/b28-24+
InChIKeyGLIFUSMUFJYVMG-ZZIIXHQDSA-N
XLogP6.61
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 10137005) is 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The InChIKey is GLIFUSMUFJYVMG-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H35NO3/c1-7-8-15-31-28-24(19-9-11-20(12-10-19)25(29)30)21-17-23-22(16-18(21)2)26(3,4)13-14-27(23,5)6/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,29,30)/b28-24+.
What are the key properties of 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 421.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-butoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 10137005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).