2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid

C33H42N2O4 — CID 67877821

IUPAC2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCC(C)c3ccc(O)c(C)c3)n2)c1)C(=O)O
InChIInChI=1S/C33H42N2O4/c1-5-33(6-2,32(37)38)19-20-34-29-13-7-11-26(23-29)15-17-28-12-8-14-31(35-28)39-21-9-10-24(3)27-16-18-30(36)25(4)22-27/h7-8,11-18,22-24,34,36H,5-6,9-10,19-21H2,1-4H3,(H,37,38)
InChIKeyCMIJERGMPMQSST-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.92
Rot. Bonds15

About 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877821) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
PubChem CID67877821
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCC(C)c3ccc(O)c(C)c3)n2)c1)C(=O)O
InChIInChI=1S/C33H42N2O4/c1-5-33(6-2,32(37)38)19-20-34-29-13-7-11-26(23-29)15-17-28-12-8-14-31(35-28)39-21-9-10-24(3)27-16-18-30(36)25(4)22-27/h7-8,11-18,22-24,34,36H,5-6,9-10,19-21H2,1-4H3,(H,37,38)
InChIKeyCMIJERGMPMQSST-UHFFFAOYSA-N
XLogP7.92
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]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

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877821) is 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(OCCCC(C)c3ccc(O)c(C)c3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
The InChIKey is CMIJERGMPMQSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-5-33(6-2,32(37)38)19-20-34-29-13-7-11-26(23-29)15-17-28-12-8-14-31(35-28)39-21-9-10-24(3)27-16-18-30(36)25(4)22-27/h7-8,11-18,22-24,34,36H,5-6,9-10,19-21H2,1-4H3,(H,37,38).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid?
2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 530.71 g/mol, XLogP of 7.92, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-[4-(4-hydroxy-3-methylphenyl)pentoxy]-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).