3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

C26H35O4P — CID 155575815

IUPAC3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(Cc2ccccc2)OC)c1
InChIInChI=1S/C26H35O4P/c1-4-5-7-14-22-17-24(27)26(23-15-10-11-20(2)16-23)25(18-22)30-31(28,29-3)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,23,27H,4-5,7,10-11,14-15,19H2,1-3H3
InChIKeyODNARBKGTTXAOY-UHFFFAOYSA-N
MW442.54 g/mol
LogP7.76
Rot. Bonds10

About 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 155575815) has the molecular formula C26H35O4P and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

Compound Name3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
PubChem CID155575815
Molecular FormulaC26H35O4P
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(Cc2ccccc2)OC)c1
InChIInChI=1S/C26H35O4P/c1-4-5-7-14-22-17-24(27)26(23-15-10-11-20(2)16-23)25(18-22)30-31(28,29-3)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,23,27H,4-5,7,10-11,14-15,19H2,1-3H3
InChIKeyODNARBKGTTXAOY-UHFFFAOYSA-N
XLogP7.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
CID 155575836
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The IUPAC name of 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (CID 155575815) is 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.
What is the SMILES notation for 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The canonical SMILES for 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(Cc2ccccc2)OC)c1.
What is the InChIKey of 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The InChIKey is ODNARBKGTTXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O4P/c1-4-5-7-14-22-17-24(27)26(23-15-10-11-20(2)16-23)25(18-22)30-31(28,29-3)19-21-12-8-6-9-13-21/h6,8-9,12-13,16-18,23,27H,4-5,7,10-11,14-15,19H2,1-3H3.
What are the key properties of 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 442.54 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 155575815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).