ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate

C27H28O3 — CID 59904309

IUPACethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COC/C(=C\C(C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28O3/c1-3-30-27(28)25-16-14-22(15-17-25)19-29-20-26(24-12-8-5-9-13-24)18-21(2)23-10-6-4-7-11-23/h4-18,21H,3,19-20H2,1-2H3/b26-18+
InChIKeyFEDLFGGRGQCDEN-NLRVBDNBSA-N
MW400.52 g/mol
LogP6.27
Rot. Bonds9

About ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate

ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate (PubChem CID 59904309) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate
PubChem CID59904309
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Nameethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COC/C(=C\C(C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28O3/c1-3-30-27(28)25-16-14-22(15-17-25)19-29-20-26(24-12-8-5-9-13-24)18-21(2)23-10-6-4-7-11-23/h4-18,21H,3,19-20H2,1-2H3/b26-18+
InChIKeyFEDLFGGRGQCDEN-NLRVBDNBSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate (CID 59904309) is ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate is CCOC(=O)c1ccc(COC/C(=C\C(C)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate?
The InChIKey is FEDLFGGRGQCDEN-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H28O3/c1-3-30-27(28)25-16-14-22(15-17-25)19-29-20-26(24-12-8-5-9-13-24)18-21(2)23-10-6-4-7-11-23/h4-18,21H,3,19-20H2,1-2H3/b26-18+.
What are the key properties of ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate?
ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate has a molecular weight of 400.52 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2,4-diphenylpent-2-enoxy]methyl]benzoate is sourced from PubChem (CID 59904309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).