[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate

C25H27NO7 — CID 101366802

IUPAC[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCc2cc(CCc3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O
InChIInChI=1S/C25H27NO7/c1-16(27)31-22-11-7-18(13-24(22)29-3)5-9-20-15-21(33-26-20)10-6-19-8-12-23(32-17(2)28)25(14-19)30-4/h7-8,11-15H,5-6,9-10H2,1-4H3
InChIKeyLPYRVEMZNWIAKS-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.11
Rot. Bonds10

About [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate

[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate (PubChem CID 101366802) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate
PubChem CID101366802
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(CCc2cc(CCc3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O
InChIInChI=1S/C25H27NO7/c1-16(27)31-22-11-7-18(13-24(22)29-3)5-9-20-15-21(33-26-20)10-6-19-8-12-23(32-17(2)28)25(14-19)30-4/h7-8,11-15H,5-6,9-10H2,1-4H3
InChIKeyLPYRVEMZNWIAKS-UHFFFAOYSA-N
XLogP4.11
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2085889
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methoxyphenoxy)pentyl)-3-methyl-
CID 5271230
4-(2-(5-(4-Hydroxy-3-methoxystyryl)isoxazol-3-yl)vinyl)-2-methoxyphenol
CID 135923992
5-[3-(2,6-Dimethyl-4-phenyl-phenoxy)propyl]-3-methyl-isoxazole
CID 515980
5-[3-[2,6-Dimethyl-4-(m-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515981
5-[3-[2,6-Dimethyl-4-(p-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515982
5-[3-[4-(3-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515983
5-[3-[4-(4-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515984
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
3-(3,4-diethoxybenzyl)-6,6-dimethyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 1504385
Methyl 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylate
CID 645390
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate (CID 101366802) is [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate is COc1cc(CCc2cc(CCc3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate?
The InChIKey is LPYRVEMZNWIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-16(27)31-22-11-7-18(13-24(22)29-3)5-9-20-15-21(33-26-20)10-6-19-8-12-23(32-17(2)28)25(14-19)30-4/h7-8,11-15H,5-6,9-10H2,1-4H3.
What are the key properties of [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate?
[4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate has a molecular weight of 453.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-(4-acetyloxy-3-methoxyphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 101366802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).