tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

C19H23ClO8 — CID 70182506

IUPACtert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Cl)c(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H23ClO8/c1-11(21)26-9-12-13(20)7-8-14(16(12)18(23)28-19(2,3)4)27-15(10-24-5)17(22)25-6/h7-8,10H,9H2,1-6H3/b15-10+
InChIKeyUNZMFJCAHZGDIH-XNTDXEJSSA-N
MW414.84 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (PubChem CID 70182506) has the molecular formula C19H23ClO8 and a molecular weight of 414.84 g/mol. Its IUPAC name is tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
PubChem CID70182506
Molecular FormulaC19H23ClO8
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Nametert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Cl)c(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C19H23ClO8/c1-11(21)26-9-12-13(20)7-8-14(16(12)18(23)28-19(2,3)4)27-15(10-24-5)17(22)25-6/h7-8,10H,9H2,1-6H3/b15-10+
InChIKeyUNZMFJCAHZGDIH-XNTDXEJSSA-N
XLogP3.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
CID 70182211
2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
CID 70181844
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
methyl (Z)-2-[2-chloro-5-[2-[ethyl(dimethyl)silyl]ethynyl]phenoxy]-3-methoxyprop-2-enoate
CID 139794138
methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 56990582
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 70181988
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (CID 70182506) is tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is CO/C=C(/Oc1ccc(Cl)c(COC(C)=O)c1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The InChIKey is UNZMFJCAHZGDIH-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H23ClO8/c1-11(21)26-9-12-13(20)7-8-14(16(12)18(23)28-19(2,3)4)27-15(10-24-5)17(22)25-6/h7-8,10H,9H2,1-6H3/b15-10+.
What are the key properties of tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate has a molecular weight of 414.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is sourced from PubChem (CID 70182506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).