[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate

C33H40O4 — CID 20688232

IUPAC[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate
SMILESCCCCCc1ccc(CC(=O)Oc2ccc(C)cc2OC(=O)Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C33H40O4/c1-4-6-8-10-26-13-17-28(18-14-26)23-32(34)36-30-21-12-25(3)22-31(30)37-33(35)24-29-19-15-27(16-20-29)11-9-7-5-2/h12-22H,4-11,23-24H2,1-3H3
InChIKeyMOPDQZFHGKVLIE-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.76
Rot. Bonds14

About [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate

[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate (PubChem CID 20688232) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate.

Molecular Properties

Compound Name[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate
PubChem CID20688232
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate
SMILESCCCCCc1ccc(CC(=O)Oc2ccc(C)cc2OC(=O)Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C33H40O4/c1-4-6-8-10-26-13-17-28(18-14-26)23-32(34)36-30-21-12-25(3)22-31(30)37-33(35)24-29-19-15-27(16-20-29)11-9-7-5-2/h12-22H,4-11,23-24H2,1-3H3
InChIKeyMOPDQZFHGKVLIE-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
methyl 2-(4-butylphenyl)acetate
CID 10442975
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(2,4-dioctylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141284600
1-methyl-4-octylbenzene
CID 11052746
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate?
The IUPAC name of [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate (CID 20688232) is [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate.
What is the SMILES notation for [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate?
The canonical SMILES for [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate is CCCCCc1ccc(CC(=O)Oc2ccc(C)cc2OC(=O)Cc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate?
The InChIKey is MOPDQZFHGKVLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-4-6-8-10-26-13-17-28(18-14-26)23-32(34)36-30-21-12-25(3)22-31(30)37-33(35)24-29-19-15-27(16-20-29)11-9-7-5-2/h12-22H,4-11,23-24H2,1-3H3.
What are the key properties of [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate?
[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate has a molecular weight of 500.68 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate is sourced from PubChem (CID 20688232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).