2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate

C21H16Cl2O8 — CID 134581538

IUPAC2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCOC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2O8/c1-28-20(26)21(27)31-12-30-19(25)11-29-15-6-2-13(3-7-15)4-9-18(24)14-5-8-16(22)17(23)10-14/h2-10H,11-12H2,1H3/b9-4+
InChIKeyNGZHMDOLGLRCNP-RUDMXATFSA-N
MW467.26 g/mol
LogP3.49
Rot. Bonds8

About 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate

2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate (PubChem CID 134581538) has the molecular formula C21H16Cl2O8 and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate
PubChem CID134581538
Molecular FormulaC21H16Cl2O8
Molecular Weight467.26 g/mol
Exact Mass466.02
IUPAC Name2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OCOC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2O8/c1-28-20(26)21(27)31-12-30-19(25)11-29-15-6-2-13(3-7-15)4-9-18(24)14-5-8-16(22)17(23)10-14/h2-10H,11-12H2,1H3/b9-4+
InChIKeyNGZHMDOLGLRCNP-RUDMXATFSA-N
XLogP3.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149

Frequently Asked Questions

What is the IUPAC name of 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate (CID 134581538) is 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate is COC(=O)C(=O)OCOC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate?
The InChIKey is NGZHMDOLGLRCNP-RUDMXATFSA-N. The full InChI is InChI=1S/C21H16Cl2O8/c1-28-20(26)21(27)31-12-30-19(25)11-29-15-6-2-13(3-7-15)4-9-18(24)14-5-8-16(22)17(23)10-14/h2-10H,11-12H2,1H3/b9-4+.
What are the key properties of 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate?
2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate has a molecular weight of 467.26 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate is sourced from PubChem (CID 134581538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).