ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate

C20H14Cl2O5 — CID 1324447

IUPACethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C20H14Cl2O5/c1-2-26-17(23)10-27-20-15(21)8-11(9-16(20)22)7-14-18(24)12-5-3-4-6-13(12)19(14)25/h3-9H,2,10H2,1H3
InChIKeyNZLNZKFYAYVLKJ-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate (PubChem CID 1324447) has the molecular formula C20H14Cl2O5 and a molecular weight of 405.23 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
PubChem CID1324447
Molecular FormulaC20H14Cl2O5
Molecular Weight405.23 g/mol
Exact Mass404.02
IUPAC Nameethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C20H14Cl2O5/c1-2-26-17(23)10-27-20-15(21)8-11(9-16(20)22)7-14-18(24)12-5-3-4-6-13(12)19(14)25/h3-9H,2,10H2,1H3
InChIKeyNZLNZKFYAYVLKJ-UHFFFAOYSA-N
XLogP4.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
CID 1209448
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
CID 126117601
ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 21169093
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
methyl (2R)-2-[(5E)-5-[[3,5-dichloro-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082042
ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate
CID 102305407
methyl 2-[2-chloro-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate (CID 1324447) is ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate?
The InChIKey is NZLNZKFYAYVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O5/c1-2-26-17(23)10-27-20-15(21)8-11(9-16(20)22)7-14-18(24)12-5-3-4-6-13(12)19(14)25/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate has a molecular weight of 405.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 1324447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).