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

C29H39NO4 — CID 127024109

IUPAC4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid
SMILESCCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO4/c1-8-33-25-18-24-23(28(4,5)14-15-29(24,6)7)17-22(25)26(30-34-16-13-19(2)3)20-9-11-21(12-10-20)27(31)32/h9-12,17-19H,8,13-16H2,1-7H3,(H,31,32)/b30-26+
InChIKeyYDBKFMXGRBZHFV-URGPHPNLSA-N
MW465.63 g/mol
LogP6.95
Rot. Bonds9

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

4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid (PubChem CID 127024109) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid
PubChem CID127024109
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid
SMILESCCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO4/c1-8-33-25-18-24-23(28(4,5)14-15-29(24,6)7)17-22(25)26(30-34-16-13-19(2)3)20-9-11-21(12-10-20)27(31)32/h9-12,17-19H,8,13-16H2,1-7H3,(H,31,32)/b30-26+
InChIKeyYDBKFMXGRBZHFV-URGPHPNLSA-N
XLogP6.95
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid (CID 127024109) is 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid is CCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid?
The InChIKey is YDBKFMXGRBZHFV-URGPHPNLSA-N. The full InChI is InChI=1S/C29H39NO4/c1-8-33-25-18-24-23(28(4,5)14-15-29(24,6)7)17-22(25)26(30-34-16-13-19(2)3)20-9-11-21(12-10-20)27(31)32/h9-12,17-19H,8,13-16H2,1-7H3,(H,31,32)/b30-26+.
What are the key properties of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid?
4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid has a molecular weight of 465.63 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(3-methylbutoxy)carbonimidoyl]benzoic acid is sourced from PubChem (CID 127024109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).