ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

C22H20ClNO6 — CID 19166374

IUPACethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(Cl)c(C)c2)c(OC)c1
InChIInChI=1S/C22H20ClNO6/c1-4-28-22(26)16(12-24)10-15-5-8-19(20(11-15)27-3)30-21(25)13-29-17-6-7-18(23)14(2)9-17/h5-11H,4,13H2,1-3H3/b16-10+
InChIKeyTVBVFLSHNZZKJL-MHWRWJLKSA-N
MW429.86 g/mol
LogP4.11
Rot. Bonds8

About ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 19166374) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID19166374
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Nameethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(Cl)c(C)c2)c(OC)c1
InChIInChI=1S/C22H20ClNO6/c1-4-28-22(26)16(12-24)10-15-5-8-19(20(11-15)27-3)30-21(25)13-29-17-6-7-18(23)14(2)9-17/h5-11H,4,13H2,1-3H3/b16-10+
InChIKeyTVBVFLSHNZZKJL-MHWRWJLKSA-N
XLogP4.11
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19176471
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(2-prop-2-enylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 1407142
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 19166374) is ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(Cl)c(C)c2)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is TVBVFLSHNZZKJL-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-4-28-22(26)16(12-24)10-15-5-8-19(20(11-15)27-3)30-21(25)13-29-17-6-7-18(23)14(2)9-17/h5-11H,4,13H2,1-3H3/b16-10+.
What are the key properties of ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 429.86 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19166374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).