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

C27H28N2O4 — CID 24950089

IUPAC2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCCC/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C27H28N2O4/c1-3-8-23(20-13-14-26(19(2)17-20)32-18-27(30)31)28-33-16-15-29-24-11-6-4-9-21(24)22-10-5-7-12-25(22)29/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,30,31)/b28-23+
InChIKeyWKUZTXGOIXKYIX-WEMUOSSPSA-N
MW444.53 g/mol
LogP5.79
Rot. Bonds10

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

2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24950089) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
PubChem CID24950089
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCCC/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C27H28N2O4/c1-3-8-23(20-13-14-26(19(2)17-20)32-18-27(30)31)28-33-16-15-29-24-11-6-4-9-21(24)22-10-5-7-12-25(22)29/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,30,31)/b28-23+
InChIKeyWKUZTXGOIXKYIX-WEMUOSSPSA-N
XLogP5.79
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.79
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)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950086
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24949749
2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid
CID 173144339
2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
CID 173144445
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
CID 87833830
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
2-[4-[1-(2-carbazol-9-ylethoxyamino)-2-phenylethenyl]-2-methylphenoxy]butanoic acid
CID 91588639
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
9-propylcarbazole-3-carbonyl iodide
CID 88957757
2-[3-[2-[1-(4-pyridin-2-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid (CID 24950089) is 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid is CCC/C(=N\OCCn1c2ccccc2c2ccccc21)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is WKUZTXGOIXKYIX-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-8-23(20-13-14-26(19(2)17-20)32-18-27(30)31)28-33-16-15-29-24-11-6-4-9-21(24)22-10-5-7-12-25(22)29/h4-7,9-14,17H,3,8,15-16,18H2,1-2H3,(H,30,31)/b28-23+.
What are the key properties of 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 444.53 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24950089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).