ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate

C19H20Cl2N2O4 — CID 173314490

IUPACethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(C2CCCC(C(N)=O)=C2C(N)=O)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O4/c1-2-27-19(26)15(21)9-11-8-10(6-7-14(11)20)12-4-3-5-13(17(22)24)16(12)18(23)25/h6-9,12H,2-5H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyDKRHFULIFSSOBV-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate

ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate (PubChem CID 173314490) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate
PubChem CID173314490
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(C2CCCC(C(N)=O)=C2C(N)=O)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O4/c1-2-27-19(26)15(21)9-11-8-10(6-7-14(11)20)12-4-3-5-13(17(22)24)16(12)18(23)25/h6-9,12H,2-5H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyDKRHFULIFSSOBV-UHFFFAOYSA-N
XLogP3.02
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
CID 142182518
ethyl 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
CID 54470085
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
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
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 (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979
methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate
CID 173282803
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate
CID 173364105
ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate
CID 166444143
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate (CID 173314490) is ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate is CCOC(=O)C(Cl)=Cc1cc(C2CCCC(C(N)=O)=C2C(N)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate?
The InChIKey is DKRHFULIFSSOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-2-27-19(26)15(21)9-11-8-10(6-7-14(11)20)12-4-3-5-13(17(22)24)16(12)18(23)25/h6-9,12H,2-5H2,1H3,(H2,22,24)(H2,23,25).
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate?
ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate has a molecular weight of 411.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 173314490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).