tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate

C23H26O7 — CID 70182211

IUPACtert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
SMILESCOC=C(Oc1cccc(COc2ccccc2)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H26O7/c1-23(2,3)30-22(25)20-16(14-28-17-11-7-6-8-12-17)10-9-13-18(20)29-19(15-26-4)21(24)27-5/h6-13,15H,14H2,1-5H3
InChIKeyJFWKTNJVMCMPMM-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate

tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate (PubChem CID 70182211) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
PubChem CID70182211
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
SMILESCOC=C(Oc1cccc(COc2ccccc2)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C23H26O7/c1-23(2,3)30-22(25)20-16(14-28-17-11-7-6-8-12-17)10-9-13-18(20)29-19(15-26-4)21(24)27-5/h6-13,15H,14H2,1-5H3
InChIKeyJFWKTNJVMCMPMM-UHFFFAOYSA-N
XLogP4.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(acetyloxymethyl)-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70181939
tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70182506
phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
CID 88984396
2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70181836
methyl (E)-3-methoxy-2-[2-(3-pyrimidin-2-yloxyphenoxy)phenoxy]prop-2-enoate
CID 69019717
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 70181988
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate?
The IUPAC name of tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate (CID 70182211) is tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate.
What is the SMILES notation for tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate?
The canonical SMILES for tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate is COC=C(Oc1cccc(COc2ccccc2)c1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate?
The InChIKey is JFWKTNJVMCMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-23(2,3)30-22(25)20-16(14-28-17-11-7-6-8-12-17)10-9-13-18(20)29-19(15-26-4)21(24)27-5/h6-13,15H,14H2,1-5H3.
What are the key properties of tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate?
tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate has a molecular weight of 414.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate is sourced from PubChem (CID 70182211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).