2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid

C25H33NO5 — CID 89064015

IUPAC2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid
SMILES[H]/N=C(/CC(CC)(OC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1
InChIInChI=1S/C25H33NO5/c1-4-25(30-3,24(27)28)18-21(26)20-14-15-22(29-2)23(17-20)31-16-10-6-9-13-19-11-7-5-8-12-19/h5,7-8,11-12,14-15,17,26H,4,6,9-10,13,16,18H2,1-3H3,(H,27,28)/b26-21-
InChIKeyKFAWRIKWBLKCCC-QLYXXIJNSA-N
MW427.54 g/mol
LogP5.12
Rot. Bonds14

About 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid

2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid (PubChem CID 89064015) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid
PubChem CID89064015
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid
SMILES[H]/N=C(/CC(CC)(OC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1
InChIInChI=1S/C25H33NO5/c1-4-25(30-3,24(27)28)18-21(26)20-14-15-22(29-2)23(17-20)31-16-10-6-9-13-19-11-7-5-8-12-19/h5,7-8,11-12,14-15,17,26H,4,6,9-10,13,16,18H2,1-3H3,(H,27,28)/b26-21-
InChIKeyKFAWRIKWBLKCCC-QLYXXIJNSA-N
XLogP5.12
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
5-hydroxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]-1,2-oxazol-3-one
CID 67590936
(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one
CID 10618001
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
CID 18991711
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
CID 163096577
2-(ethoxymethyl)-2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methyl]propanedioic acid
CID 139726344
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid?
The IUPAC name of 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid (CID 89064015) is 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid?
The canonical SMILES for 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid is [H]/N=C(/CC(CC)(OC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1.
What is the InChIKey of 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid?
The InChIKey is KFAWRIKWBLKCCC-QLYXXIJNSA-N. The full InChI is InChI=1S/C25H33NO5/c1-4-25(30-3,24(27)28)18-21(26)20-14-15-22(29-2)23(17-20)31-16-10-6-9-13-19-11-7-5-8-12-19/h5,7-8,11-12,14-15,17,26H,4,6,9-10,13,16,18H2,1-3H3,(H,27,28)/b26-21-.
What are the key properties of 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid?
2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid has a molecular weight of 427.54 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-imino-2-methoxy-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid is sourced from PubChem (CID 89064015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).