ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate

C22H22O3 — CID 24778352

IUPACethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate
SMILESCCOC(=O)C(C)=C=C(c1ccccc1)C(O)/C=C/c1ccccc1
InChIInChI=1S/C22H22O3/c1-3-25-22(24)17(2)16-20(19-12-8-5-9-13-19)21(23)15-14-18-10-6-4-7-11-18/h4-15,21,23H,3H2,1-2H3/b15-14+
InChIKeyGIGKFRANNZZDGB-CCEZHUSRSA-N
MW334.42 g/mol
LogP4.25
Rot. Bonds6

About ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate

ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate (PubChem CID 24778352) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate.

Molecular Properties

Compound Nameethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate
PubChem CID24778352
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Nameethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate
SMILESCCOC(=O)C(C)=C=C(c1ccccc1)C(O)/C=C/c1ccccc1
InChIInChI=1S/C22H22O3/c1-3-25-22(24)17(2)16-20(19-12-8-5-9-13-19)21(23)15-14-18-10-6-4-7-11-18/h4-15,21,23H,3H2,1-2H3/b15-14+
InChIKeyGIGKFRANNZZDGB-CCEZHUSRSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl acetate;stilbene
CID 159556390
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate?
The IUPAC name of ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate (CID 24778352) is ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate.
What is the SMILES notation for ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate?
The canonical SMILES for ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate is CCOC(=O)C(C)=C=C(c1ccccc1)C(O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate?
The InChIKey is GIGKFRANNZZDGB-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H22O3/c1-3-25-22(24)17(2)16-20(19-12-8-5-9-13-19)21(23)15-14-18-10-6-4-7-11-18/h4-15,21,23H,3H2,1-2H3/b15-14+.
What are the key properties of ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate?
ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate has a molecular weight of 334.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-5-hydroxy-2-methyl-4,7-diphenylhepta-2,3,6-trienoate is sourced from PubChem (CID 24778352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).