ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate

C25H27NO5 — CID 19203511

IUPACethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H27NO5/c1-6-29-24(28)19(16-26)14-18-8-7-9-22(15-18)31-23(27)17(2)30-21-12-10-20(11-13-21)25(3,4)5/h7-15,17H,6H2,1-5H3/b19-14+
InChIKeyDMJBVIZTPHESDN-XMHGGMMESA-N
MW421.49 g/mol
LogP4.83
Rot. Bonds7

About ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 19203511) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID19203511
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H27NO5/c1-6-29-24(28)19(16-26)14-18-8-7-9-22(15-18)31-23(27)17(2)30-21-12-10-20(11-13-21)25(3,4)5/h7-15,17H,6H2,1-5H3/b19-14+
InChIKeyDMJBVIZTPHESDN-XMHGGMMESA-N
XLogP4.83
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.83
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-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
CID 19197504

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate (CID 19203511) is ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is DMJBVIZTPHESDN-XMHGGMMESA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-29-24(28)19(16-26)14-18-8-7-9-22(15-18)31-23(27)17(2)30-21-12-10-20(11-13-21)25(3,4)5/h7-15,17H,6H2,1-5H3/b19-14+.
What are the key properties of ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19203511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).