4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine

C29H39NO — CID 155584649

IUPAC4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine
SMILESC/C=C(\C=C/C(=C/CC)OC1CCC1)c1ccc(C2=C(C(C)CC)CCN=C2)c(C)c1
InChIInChI=1S/C29H39NO/c1-6-10-25(31-26-11-9-12-26)15-13-23(8-3)24-14-16-27(22(5)19-24)29-20-30-18-17-28(29)21(4)7-2/h8,10,13-16,19-21,26H,6-7,9,11-12,17-18H2,1-5H3/b15-13-,23-8+,25-10-
InChIKeyTUIZGEOROCDTAV-SSSRXXHRSA-N
MW417.64 g/mol
LogP8.09
Rot. Bonds9

About 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine

4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine (PubChem CID 155584649) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine
PubChem CID155584649
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine
SMILESC/C=C(\C=C/C(=C/CC)OC1CCC1)c1ccc(C2=C(C(C)CC)CCN=C2)c(C)c1
InChIInChI=1S/C29H39NO/c1-6-10-25(31-26-11-9-12-26)15-13-23(8-3)24-14-16-27(22(5)19-24)29-20-30-18-17-28(29)21(4)7-2/h8,10,13-16,19-21,26H,6-7,9,11-12,17-18H2,1-5H3/b15-13-,23-8+,25-10-
InChIKeyTUIZGEOROCDTAV-SSSRXXHRSA-N
XLogP8.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine 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 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine?
The IUPAC name of 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine (CID 155584649) is 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine.
What is the SMILES notation for 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine?
The canonical SMILES for 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine is C/C=C(\C=C/C(=C/CC)OC1CCC1)c1ccc(C2=C(C(C)CC)CCN=C2)c(C)c1.
What is the InChIKey of 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine?
The InChIKey is TUIZGEOROCDTAV-SSSRXXHRSA-N. The full InChI is InChI=1S/C29H39NO/c1-6-10-25(31-26-11-9-12-26)15-13-23(8-3)24-14-16-27(22(5)19-24)29-20-30-18-17-28(29)21(4)7-2/h8,10,13-16,19-21,26H,6-7,9,11-12,17-18H2,1-5H3/b15-13-,23-8+,25-10-.
What are the key properties of 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine?
4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine has a molecular weight of 417.64 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-[4-[(2E,4Z,6Z)-6-cyclobutyloxynona-2,4,6-trien-3-yl]-2-methylphenyl]-2,3-dihydropyridine is sourced from PubChem (CID 155584649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).