ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate

C16H16Cl2O4 — CID 54410330

IUPACethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate
SMILESC=CCC1Cc2cc(OCC(=O)OCC)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C16H16Cl2O4/c1-3-5-9-6-10-7-11(22-8-12(19)21-4-2)14(17)15(18)13(10)16(9)20/h3,7,9H,1,4-6,8H2,2H3
InChIKeyVTQYNRYHGFNCDU-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate

ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate (PubChem CID 54410330) has the molecular formula C16H16Cl2O4 and a molecular weight of 343.21 g/mol. Its IUPAC name is ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate
PubChem CID54410330
Molecular FormulaC16H16Cl2O4
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Nameethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate
SMILESC=CCC1Cc2cc(OCC(=O)OCC)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C16H16Cl2O4/c1-3-5-9-6-10-7-11(22-8-12(19)21-4-2)14(17)15(18)13(10)16(9)20/h3,7,9H,1,4-6,8H2,2H3
InChIKeyVTQYNRYHGFNCDU-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate with MolForge

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Related Compounds

methyl 2-[(2-ethyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
CID 54111319
ethyl 2-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)oxy]acetate
CID 166125448
6,7-dichloro-2-(3-chloropropyl)-5-methoxy-2,3-dihydroinden-1-one
CID 14098166
2-(4,5-dichloro-6-hydroxy-3-oxo-1,2-dihydroinden-2-yl)ethyl acetate
CID 14098155
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
CID 86047360
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid
CID 165133464
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
CID 66654307
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate (CID 54410330) is ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate is C=CCC1Cc2cc(OCC(=O)OCC)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate?
The InChIKey is VTQYNRYHGFNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4/c1-3-5-9-6-10-7-11(22-8-12(19)21-4-2)14(17)15(18)13(10)16(9)20/h3,7,9H,1,4-6,8H2,2H3.
What are the key properties of ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate?
ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate has a molecular weight of 343.21 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate is sourced from PubChem (CID 54410330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).