ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate

C21H20ClNO3 — CID 4064998

IUPACethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(COc2ccccc2Cl)c(C)cc1C
InChIInChI=1S/C21H20ClNO3/c1-4-25-21(24)17(12-23)10-16-11-18(15(3)9-14(16)2)13-26-20-8-6-5-7-19(20)22/h5-11H,4,13H2,1-3H3
InChIKeyYZALKQROAGVGGP-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.01
Rot. Bonds6

About ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate

ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate (PubChem CID 4064998) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
PubChem CID4064998
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Nameethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(COc2ccccc2Cl)c(C)cc1C
InChIInChI=1S/C21H20ClNO3/c1-4-25-21(24)17(12-23)10-16-11-18(15(3)9-14(16)2)13-26-20-8-6-5-7-19(20)22/h5-11H,4,13H2,1-3H3
InChIKeyYZALKQROAGVGGP-UHFFFAOYSA-N
XLogP5.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenoxy)methyl]-2,4-dimethylbenzaldehyde
CID 726878
propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4162201
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile
CID 726876
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 6060579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate (CID 4064998) is ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(COc2ccccc2Cl)c(C)cc1C.
What is the InChIKey of ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The InChIKey is YZALKQROAGVGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-4-25-21(24)17(12-23)10-16-11-18(15(3)9-14(16)2)13-26-20-8-6-5-7-19(20)22/h5-11H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate has a molecular weight of 369.85 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4064998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).