methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate

C23H23NO5 — CID 19196942

IUPACmethyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C23H23NO5/c1-15(2)21-9-8-19(10-16(21)3)28-14-22(25)29-20-7-5-6-17(12-20)11-18(13-24)23(26)27-4/h5-12,15H,14H2,1-4H3/b18-11+
InChIKeyBXMCRKXPOFCUFD-WOJGMQOQSA-N
MW393.44 g/mol
LogP4.18
Rot. Bonds7

About methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 19196942) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
PubChem CID19196942
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C23H23NO5/c1-15(2)21-9-8-19(10-16(21)3)28-14-22(25)29-20-7-5-6-17(12-20)11-18(13-24)23(26)27-4/h5-12,15H,14H2,1-4H3/b18-11+
InChIKeyBXMCRKXPOFCUFD-WOJGMQOQSA-N
XLogP4.18
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.18
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-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)acetyl]oxyphenyl]-2-cyanoprop-2-enoate
CID 19196884
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19194813
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate (CID 19196942) is methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is BXMCRKXPOFCUFD-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15(2)21-9-8-19(10-16(21)3)28-14-22(25)29-20-7-5-6-17(12-20)11-18(13-24)23(26)27-4/h5-12,15H,14H2,1-4H3/b18-11+.
What are the key properties of methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19196942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).