2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid

C31H28N2O4 — CID 24950086

IUPAC2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(/C(Cc2ccccc2)=N/OCCn2c3ccccc3c3ccccc32)ccc1OCC(=O)O
InChIInChI=1S/C31H28N2O4/c1-22-19-24(15-16-30(22)36-21-31(34)35)27(20-23-9-3-2-4-10-23)32-37-18-17-33-28-13-7-5-11-25(28)26-12-6-8-14-29(26)33/h2-16,19H,17-18,20-21H2,1H3,(H,34,35)/b32-27+
InChIKeyFEIUAEYUIYBYRA-QVAGMWBUSA-N
MW492.58 g/mol
LogP6.23
Rot. Bonds10

About 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid

2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24950086) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid
PubChem CID24950086
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(/C(Cc2ccccc2)=N/OCCn2c3ccccc3c3ccccc32)ccc1OCC(=O)O
InChIInChI=1S/C31H28N2O4/c1-22-19-24(15-16-30(22)36-21-31(34)35)27(20-23-9-3-2-4-10-23)32-37-18-17-33-28-13-7-5-11-25(28)26-12-6-8-14-29(26)33/h2-16,19H,17-18,20-21H2,1H3,(H,34,35)/b32-27+
InChIKeyFEIUAEYUIYBYRA-QVAGMWBUSA-N
XLogP6.23
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid (CID 24950086) is 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid is Cc1cc(/C(Cc2ccccc2)=N/OCCn2c3ccccc3c3ccccc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is FEIUAEYUIYBYRA-QVAGMWBUSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-22-19-24(15-16-30(22)36-21-31(34)35)27(20-23-9-3-2-4-10-23)32-37-18-17-33-28-13-7-5-11-25(28)26-12-6-8-14-29(26)33/h2-16,19H,17-18,20-21H2,1H3,(H,34,35)/b32-27+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 492.58 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24950086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).