phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

C20H17ClO7 — CID 70194027

IUPACphenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H17ClO7/c1-25-12-18(20(24)26-2)28-17-9-8-14(21)10-15(17)19(23)27-11-16(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b18-12+
InChIKeyHQGHOCLLCSQRGY-LDADJPATSA-N
MW404.80 g/mol
LogP3.42
Rot. Bonds8

About phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (PubChem CID 70194027) has the molecular formula C20H17ClO7 and a molecular weight of 404.80 g/mol. Its IUPAC name is phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.

Molecular Properties

Compound Namephenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
PubChem CID70194027
Molecular FormulaC20H17ClO7
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Namephenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H17ClO7/c1-25-12-18(20(24)26-2)28-17-9-8-14(21)10-15(17)19(23)27-11-16(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b18-12+
InChIKeyHQGHOCLLCSQRGY-LDADJPATSA-N
XLogP3.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.42
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

[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoate
CID 70191782
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
(2-naphthalen-2-yl-2-oxoethyl) 5-chloro-2-methoxybenzoate
CID 7291387
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
CID 54127398
2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
CID 70181844
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
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 1218417
phenacyl 4-chloro-2-[(4-chlorobenzoyl)amino]benzoate
CID 2725420
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398

Frequently Asked Questions

What is the IUPAC name of phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The IUPAC name of phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (CID 70194027) is phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.
What is the SMILES notation for phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The canonical SMILES for phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is CO/C=C(/Oc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The InChIKey is HQGHOCLLCSQRGY-LDADJPATSA-N. The full InChI is InChI=1S/C20H17ClO7/c1-25-12-18(20(24)26-2)28-17-9-8-14(21)10-15(17)19(23)27-11-16(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b18-12+.
What are the key properties of phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate has a molecular weight of 404.80 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is sourced from PubChem (CID 70194027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).