2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol

C23H29NO2 — CID 155575356

IUPAC2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cccnc1
InChIInChI=1S/C23H29NO2/c1-3-4-5-9-18-14-20(25)22(17-10-6-8-16(2)13-17)23(26)21(18)19-11-7-12-24-15-19/h7,11-15,17,25-26H,3-6,8-10H2,1-2H3
InChIKeyWZEJRHNCJYKQDX-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.11
Rot. Bonds6

About 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol

2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol (PubChem CID 155575356) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
PubChem CID155575356
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cccnc1
InChIInChI=1S/C23H29NO2/c1-3-4-5-9-18-14-20(25)22(17-10-6-8-16(2)13-17)23(26)21(18)19-11-7-12-24-15-19/h7,11-15,17,25-26H,3-6,8-10H2,1-2H3
InChIKeyWZEJRHNCJYKQDX-UHFFFAOYSA-N
XLogP6.11
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575428
4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575473
6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 161482589
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol?
The IUPAC name of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol (CID 155575356) is 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol.
What is the SMILES notation for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol?
The canonical SMILES for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cccnc1.
What is the InChIKey of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol?
The InChIKey is WZEJRHNCJYKQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-4-5-9-18-14-20(25)22(17-10-6-8-16(2)13-17)23(26)21(18)19-11-7-12-24-15-19/h7,11-15,17,25-26H,3-6,8-10H2,1-2H3.
What are the key properties of 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol?
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol has a molecular weight of 351.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol is sourced from PubChem (CID 155575356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).