[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate

C30H34O5 — CID 155459208

IUPAC[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OC(CC(C)=O)(OC=O)c2ccccc2)c1C
InChIInChI=1S/C30H34O5/c1-5-6-8-13-24-18-27(33)28(25-14-11-12-21(2)17-25)29(23(24)4)35-30(34-20-31,19-22(3)32)26-15-9-7-10-16-26/h7,9-12,14-18,20,33H,5-6,8,13,19H2,1-4H3
InChIKeyWVYCBTUIJWAZFH-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.79
Rot. Bonds12

About [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate

[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate (PubChem CID 155459208) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate.

Molecular Properties

Compound Name[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate
PubChem CID155459208
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(OC(CC(C)=O)(OC=O)c2ccccc2)c1C
InChIInChI=1S/C30H34O5/c1-5-6-8-13-24-18-27(33)28(25-14-11-12-21(2)17-25)29(23(24)4)35-30(34-20-31,19-22(3)32)26-15-9-7-10-16-26/h7,9-12,14-18,20,33H,5-6,8,13,19H2,1-4H3
InChIKeyWVYCBTUIJWAZFH-UHFFFAOYSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459084
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
CID 166514097
methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
CID 156715959
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
CID 155576169
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199

Frequently Asked Questions

What is the IUPAC name of [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate?
The IUPAC name of [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate (CID 155459208) is [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate.
What is the SMILES notation for [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate?
The canonical SMILES for [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate is CCCCCc1cc(O)c(-c2cccc(C)c2)c(OC(CC(C)=O)(OC=O)c2ccccc2)c1C.
What is the InChIKey of [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate?
The InChIKey is WVYCBTUIJWAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-5-6-8-13-24-18-27(33)28(25-14-11-12-21(2)17-25)29(23(24)4)35-30(34-20-31,19-22(3)32)26-15-9-7-10-16-26/h7,9-12,14-18,20,33H,5-6,8,13,19H2,1-4H3.
What are the key properties of [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate?
[1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate has a molecular weight of 474.60 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-hydroxy-2-methyl-6-(3-methylphenyl)-3-pentylphenoxy]-3-oxo-1-phenylbutyl] formate is sourced from PubChem (CID 155459208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).