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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Related Compounds

2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950089
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24949749
2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
CID 173144445
2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid
CID 173144339
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
CID 87833830
2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone
CID 72945957
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[4-[1-(2-carbazol-9-ylethoxyamino)-2-phenylethenyl]-2-methylphenoxy]butanoic acid
CID 91588639
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449

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).