6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C32H42N2O3 — CID 89339644

IUPAC6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC(C)(C)C/C=C(/C=C/C=C1/N(CCCCCC(=O)O)c2ccccc2C1(C)C)c1ccc(N)cc1O
InChIInChI=1S/C32H42N2O3/c1-31(2,3)20-19-23(25-18-17-24(33)22-28(25)35)12-11-15-29-32(4,5)26-13-8-9-14-27(26)34(29)21-10-6-7-16-30(36)37/h8-9,11-15,17-19,22,35H,6-7,10,16,20-21,33H2,1-5H3,(H,36,37)/b12-11+,23-19-,29-15+
InChIKeyMZJZGFKBGFSKNQ-AQKXCBNOSA-N
MW502.70 g/mol
LogP7.68
Rot. Bonds10

About 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 89339644) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID89339644
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC(C)(C)C/C=C(/C=C/C=C1/N(CCCCCC(=O)O)c2ccccc2C1(C)C)c1ccc(N)cc1O
InChIInChI=1S/C32H42N2O3/c1-31(2,3)20-19-23(25-18-17-24(33)22-28(25)35)12-11-15-29-32(4,5)26-13-8-9-14-27(26)34(29)21-10-6-7-16-30(36)37/h8-9,11-15,17-19,22,35H,6-7,10,16,20-21,33H2,1-5H3,(H,36,37)/b12-11+,23-19-,29-15+
InChIKeyMZJZGFKBGFSKNQ-AQKXCBNOSA-N
XLogP7.68
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 89339644) is 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CC(C)(C)C/C=C(/C=C/C=C1/N(CCCCCC(=O)O)c2ccccc2C1(C)C)c1ccc(N)cc1O.
What is the InChIKey of 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is MZJZGFKBGFSKNQ-AQKXCBNOSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-31(2,3)20-19-23(25-18-17-24(33)22-28(25)35)12-11-15-29-32(4,5)26-13-8-9-14-27(26)34(29)21-10-6-7-16-30(36)37/h8-9,11-15,17-19,22,35H,6-7,10,16,20-21,33H2,1-5H3,(H,36,37)/b12-11+,23-19-,29-15+.
What are the key properties of 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 502.70 g/mol, XLogP of 7.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4Z)-4-(4-amino-2-hydroxyphenyl)-7,7-dimethylocta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 89339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).