ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate

C24H25NO5 — CID 19196475

IUPACethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C24H25NO5/c1-5-28-24(27)19(14-25)12-18-7-6-8-20(13-18)30-23(26)15-29-22-11-17(4)9-10-21(22)16(2)3/h6-13,16H,5,15H2,1-4H3/b19-12+
InChIKeyHGFZPPXIPNAMEU-XDHOZWIPSA-N
MW407.47 g/mol
LogP4.57
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 19196475) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
PubChem CID19196475
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C24H25NO5/c1-5-28-24(27)19(14-25)12-18-7-6-8-20(13-18)30-23(26)15-29-22-11-17(4)9-10-21(22)16(2)3/h6-13,16H,5,15H2,1-4H3/b19-12+
InChIKeyHGFZPPXIPNAMEU-XDHOZWIPSA-N
XLogP4.57
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.57
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-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179623
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179624
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate (CID 19196475) is ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is HGFZPPXIPNAMEU-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H25NO5/c1-5-28-24(27)19(14-25)12-18-7-6-8-20(13-18)30-23(26)15-29-22-11-17(4)9-10-21(22)16(2)3/h6-13,16H,5,15H2,1-4H3/b19-12+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19196475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).