ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate

C24H25NO5 — CID 46704279

IUPACethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C#N)c1
InChIInChI=1S/C24H25NO5/c1-5-29-23(28)21(27)13-20(26)17-8-11-22(18(12-17)14-25)30-15-16-6-9-19(10-7-16)24(2,3)4/h6-13,26H,5,15H2,1-4H3/b20-13-
InChIKeyJBWOOKLWHGOMCC-MOSHPQCFSA-N
MW407.47 g/mol
LogP4.47
Rot. Bonds7

About ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 46704279) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID46704279
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C#N)c1
InChIInChI=1S/C24H25NO5/c1-5-29-23(28)21(27)13-20(26)17-8-11-22(18(12-17)14-25)30-15-16-6-9-19(10-7-16)24(2,3)4/h6-13,26H,5,15H2,1-4H3/b20-13-
InChIKeyJBWOOKLWHGOMCC-MOSHPQCFSA-N
XLogP4.47
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate (CID 46704279) is ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C#N)c1.
What is the InChIKey of ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is JBWOOKLWHGOMCC-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H25NO5/c1-5-29-23(28)21(27)13-20(26)17-8-11-22(18(12-17)14-25)30-15-16-6-9-19(10-7-16)24(2,3)4/h6-13,26H,5,15H2,1-4H3/b20-13-.
What are the key properties of ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 407.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-[(4-tert-butylphenyl)methoxy]-3-cyanophenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 46704279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).