2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol

C25H36N2O2 — CID 167430945

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1ccnn1C
InChIInChI=1S/C25H36N2O2/c1-6-7-8-12-20-17-23(28)21(14-13-19(4)11-9-10-18(2)3)25(29)24(20)22-15-16-26-27(22)5/h10,13,15-17,28-29H,6-9,11-12,14H2,1-5H3
InChIKeyVLSLENQGLMRDIX-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.47
Rot. Bonds10

About 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol

2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (PubChem CID 167430945) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
PubChem CID167430945
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1ccnn1C
InChIInChI=1S/C25H36N2O2/c1-6-7-8-12-20-17-23(28)21(14-13-19(4)11-9-10-18(2)3)25(29)24(20)22-15-16-26-27(22)5/h10,13,15-17,28-29H,6-9,11-12,14H2,1-5H3
InChIKeyVLSLENQGLMRDIX-UHFFFAOYSA-N
XLogP6.47
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
CID 167430943
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 167430906
4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol
CID 167430937
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
4-(2-azaspiro[3.3]heptan-2-ylsulfanyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
CID 156744330
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744356
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (CID 167430945) is 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1ccnn1C.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The InChIKey is VLSLENQGLMRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-6-7-8-12-20-17-23(28)21(14-13-19(4)11-9-10-18(2)3)25(29)24(20)22-15-16-26-27(22)5/h10,13,15-17,28-29H,6-9,11-12,14H2,1-5H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 396.58 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 167430945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).