ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate

C20H18N2O2 — CID 5400987

IUPACethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-24-20(23)18(12-21)11-15-7-9-19(10-8-15)22-13-16-5-3-4-6-17(16)14-22/h3-11H,2,13-14H2,1H3/b18-11-
InChIKeyCWCNUAZNFVSRCP-WQRHYEAKSA-N
MW318.38 g/mol
LogP3.68
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate (PubChem CID 5400987) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
PubChem CID5400987
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Nameethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C20H18N2O2/c1-2-24-20(23)18(12-21)11-15-7-9-19(10-8-15)22-13-16-5-3-4-6-17(16)14-22/h3-11H,2,13-14H2,1H3/b18-11-
InChIKeyCWCNUAZNFVSRCP-WQRHYEAKSA-N
XLogP3.68
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 6523903
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate
CID 25358370

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate (CID 5400987) is ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(N2Cc3ccccc3C2)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate?
The InChIKey is CWCNUAZNFVSRCP-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-24-20(23)18(12-21)11-15-7-9-19(10-8-15)22-13-16-5-3-4-6-17(16)14-22/h3-11H,2,13-14H2,1H3/b18-11-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate has a molecular weight of 318.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 5400987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).