ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

C22H18ClNO5 — CID 19172336

IUPACethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H18ClNO5/c1-3-28-22(26)17(14-24)12-15-8-10-19(20(13-15)27-2)29-21(25)11-9-16-6-4-5-7-18(16)23/h4-13H,3H2,1-2H3/b11-9+,17-12+
InChIKeyGESIJENKALRSGD-KAZNXQFFSA-N
MW411.84 g/mol
LogP4.44
Rot. Bonds7

About ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 19172336) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID19172336
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Nameethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H18ClNO5/c1-3-28-22(26)17(14-24)12-15-8-10-19(20(13-15)27-2)29-21(25)11-9-16-6-4-5-7-18(16)23/h4-13H,3H2,1-2H3/b11-9+,17-12+
InChIKeyGESIJENKALRSGD-KAZNXQFFSA-N
XLogP4.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 19177699
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19226844
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19211827
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 19172336) is ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2Cl)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is GESIJENKALRSGD-KAZNXQFFSA-N. The full InChI is InChI=1S/C22H18ClNO5/c1-3-28-22(26)17(14-24)12-15-8-10-19(20(13-15)27-2)29-21(25)11-9-16-6-4-5-7-18(16)23/h4-13H,3H2,1-2H3/b11-9+,17-12+.
What are the key properties of ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 411.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19172336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).