ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate

C19H19Cl2NO4 — CID 173222617

IUPACethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10,13-14H,2-6H2,1H3
InChIKeyMADZWVIXUHLCSL-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.16
Rot. Bonds4

About ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate

ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate (PubChem CID 173222617) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate
PubChem CID173222617
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10,13-14H,2-6H2,1H3
InChIKeyMADZWVIXUHLCSL-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 170377307
ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
CID 54470085
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3508914
1-[4-chloro-3-(2-chloro-2-diethoxyphosphorylethenyl)phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 57139709
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CID 87934626
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
CID 7165779
(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98238195
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;trimethylsulfanium
CID 173262052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate (CID 173222617) is ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate is CCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate?
The InChIKey is MADZWVIXUHLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10,13-14H,2-6H2,1H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate?
ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate has a molecular weight of 396.27 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 173222617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).