ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate

C28H31FO4 — CID 143039250

IUPACethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC1C=CC(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)=CC1
InChIInChI=1S/C28H31FO4/c1-5-31-27(30)28(3,4)33-26-16-14-25(15-17-26)32-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(29)13-11-23/h6-16,18,26H,5,17,19H2,1-4H3/b20-18+
InChIKeyBHNTUGOGCRJRPE-CZIZESTLSA-N
MW450.55 g/mol
LogP6.48
Rot. Bonds9

About ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate

ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate (PubChem CID 143039250) has the molecular formula C28H31FO4 and a molecular weight of 450.55 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate
PubChem CID143039250
Molecular FormulaC28H31FO4
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Nameethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC1C=CC(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)=CC1
InChIInChI=1S/C28H31FO4/c1-5-31-27(30)28(3,4)33-26-16-14-25(15-17-26)32-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(29)13-11-23/h6-16,18,26H,5,17,19H2,1-4H3/b20-18+
InChIKeyBHNTUGOGCRJRPE-CZIZESTLSA-N
XLogP6.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate (CID 143039250) is ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate is CCOC(=O)C(C)(C)OC1C=CC(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)=CC1.
What is the InChIKey of ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate?
The InChIKey is BHNTUGOGCRJRPE-CZIZESTLSA-N. The full InChI is InChI=1S/C28H31FO4/c1-5-31-27(30)28(3,4)33-26-16-14-25(15-17-26)32-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(29)13-11-23/h6-16,18,26H,5,17,19H2,1-4H3/b20-18+.
What are the key properties of ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate?
ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate has a molecular weight of 450.55 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]cyclohexa-2,4-dien-1-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 143039250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).