2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate

C27H26O7 — CID 59544319

IUPAC2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-c2cccc(COc3ccc(C=O)cc3)c2)c(COC(C)=O)c1
InChIInChI=1S/C27H26O7/c1-19(29)31-12-13-32-26-10-11-27(24(15-26)18-33-20(2)30)23-5-3-4-22(14-23)17-34-25-8-6-21(16-28)7-9-25/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyPYUUHWQEPKRXRH-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.75
Rot. Bonds11

About 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate

2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate (PubChem CID 59544319) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate
PubChem CID59544319
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-c2cccc(COc3ccc(C=O)cc3)c2)c(COC(C)=O)c1
InChIInChI=1S/C27H26O7/c1-19(29)31-12-13-32-26-10-11-27(24(15-26)18-33-20(2)30)23-5-3-4-22(14-23)17-34-25-8-6-21(16-28)7-9-25/h3-11,14-16H,12-13,17-18H2,1-2H3
InChIKeyPYUUHWQEPKRXRH-UHFFFAOYSA-N
XLogP4.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate
CID 143796673
4-[[3-[(4-formylphenoxy)methyl]phenyl]methoxy]benzaldehyde
CID 19038438
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
3-[(4-formylphenoxy)methyl]benzohydrazide
CID 63571221
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde
CID 170409768
[3-[(4-propoxyphenyl)methyl]phenyl]methyl acetate
CID 174570174
4-[(3-pentan-3-yloxyphenyl)methoxy]benzaldehyde
CID 87614650
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
CID 59342569
(4-formyl-2-propylphenyl)methyl acetate
CID 87059825
3-[4-methoxy-2-(methoxymethyl)phenyl]benzaldehyde
CID 172651683
[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
CID 118047643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate (CID 59544319) is 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(-c2cccc(COc3ccc(C=O)cc3)c2)c(COC(C)=O)c1.
What is the InChIKey of 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate?
The InChIKey is PYUUHWQEPKRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-19(29)31-12-13-32-26-10-11-27(24(15-26)18-33-20(2)30)23-5-3-4-22(14-23)17-34-25-8-6-21(16-28)7-9-25/h3-11,14-16H,12-13,17-18H2,1-2H3.
What are the key properties of 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate?
2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate has a molecular weight of 462.50 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetyloxymethyl)-4-[3-[(4-formylphenoxy)methyl]phenyl]phenoxy]ethyl acetate is sourced from PubChem (CID 59544319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).