ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate

C19H19Cl2NO3 — CID 170377307

IUPACethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2CC3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-2-25-19(24)17(21)10-13-9-14(7-8-16(13)20)22-11-12-5-3-4-6-15(12)18(22)23/h7-10H,2-6,11H2,1H3/b17-10-
InChIKeyHDZYNGRDRUKPDQ-YVLHZVERSA-N
MW380.27 g/mol
LogP4.70
Rot. Bonds4

About ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate

ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate (PubChem CID 170377307) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
PubChem CID170377307
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Nameethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2CC3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-2-25-19(24)17(21)10-13-9-14(7-8-16(13)20)22-11-12-5-3-4-6-15(12)18(22)23/h7-10H,2-6,11H2,1H3/b17-10-
InChIKeyHDZYNGRDRUKPDQ-YVLHZVERSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of 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) is ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C(Cl)=C/c1cc(N2CC3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The InChIKey is HDZYNGRDRUKPDQ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-2-25-19(24)17(21)10-13-9-14(7-8-16(13)20)22-11-12-5-3-4-6-15(12)18(22)23/h7-10H,2-6,11H2,1H3/b17-10-.
What are the key properties of ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate?
ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate has a molecular weight of 380.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 170377307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).