[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate

C26H34O7 — CID 156696041

IUPAC[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCCCOCCCCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C26H34O7/c1-19(27)32-23-13-11-21(17-25(23)29-3)9-5-7-15-31-16-8-6-10-22-12-14-24(33-20(2)28)26(18-22)30-4/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyDZKGZWBLJNIOTO-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.92
Rot. Bonds14

About [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate

[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate (PubChem CID 156696041) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
PubChem CID156696041
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCCCOCCCCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIInChI=1S/C26H34O7/c1-19(27)32-23-13-11-21(17-25(23)29-3)9-5-7-15-31-16-8-6-10-22-12-14-24(33-20(2)28)26(18-22)30-4/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyDZKGZWBLJNIOTO-UHFFFAOYSA-N
XLogP4.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl] acetate
CID 67374900
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate (CID 156696041) is [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate is COc1cc(CCCCOCCCCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate?
The InChIKey is DZKGZWBLJNIOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-19(27)32-23-13-11-21(17-25(23)29-3)9-5-7-15-31-16-8-6-10-22-12-14-24(33-20(2)28)26(18-22)30-4/h11-14,17-18H,5-10,15-16H2,1-4H3.
What are the key properties of [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate?
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate has a molecular weight of 458.55 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 156696041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).