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

C29H32N2O4 — CID 173144339

IUPAC2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid
SMILESCCCC(=NOCCn1c2ccccc2c2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C29H32N2O4/c1-4-10-24(21-15-16-28(20(3)19-21)35-27(5-2)29(32)33)30-34-18-17-31-25-13-8-6-11-22(25)23-12-7-9-14-26(23)31/h6-9,11-16,19,27H,4-5,10,17-18H2,1-3H3,(H,32,33)
InChIKeyPACBGJBUFJTADZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.57
Rot. Bonds11

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

2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid (PubChem CID 173144339) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid
PubChem CID173144339
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid
SMILESCCCC(=NOCCn1c2ccccc2c2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1
InChIInChI=1S/C29H32N2O4/c1-4-10-24(21-15-16-28(20(3)19-21)35-27(5-2)29(32)33)30-34-18-17-31-25-13-8-6-11-22(25)23-12-7-9-14-26(23)31/h6-9,11-16,19,27H,4-5,10,17-18H2,1-3H3,(H,32,33)
InChIKeyPACBGJBUFJTADZ-UHFFFAOYSA-N
XLogP6.57
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.57
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-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
CID 173144445
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950089
2-[4-[1-(2-carbazol-9-ylethoxyamino)-2-phenylethenyl]-2-methylphenoxy]butanoic acid
CID 91588639
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
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
2-[2-methyl-4-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxyamino]ethenyl]phenoxy]butanoic acid
CID 90812176
9-propylcarbazole-3-carbonyl iodide
CID 88957757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid (CID 173144339) is 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid is CCCC(=NOCCn1c2ccccc2c2ccccc21)c1ccc(OC(CC)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid?
The InChIKey is PACBGJBUFJTADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-10-24(21-15-16-28(20(3)19-21)35-27(5-2)29(32)33)30-34-18-17-31-25-13-8-6-11-22(25)23-12-7-9-14-26(23)31/h6-9,11-16,19,27H,4-5,10,17-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid?
2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid has a molecular weight of 472.59 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 173144339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).