ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate

C21H23FO4 — CID 90914839

IUPACethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate
SMILESCCOC(=O)C(=C(CC)c1ccccc1)c1ccc(OCOC)c(F)c1
InChIInChI=1S/C21H23FO4/c1-4-17(15-9-7-6-8-10-15)20(21(23)25-5-2)16-11-12-19(18(22)13-16)26-14-24-3/h6-13H,4-5,14H2,1-3H3
InChIKeyZIPSEZWKFUYQJL-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.69
Rot. Bonds8

About ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate

ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate (PubChem CID 90914839) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate
PubChem CID90914839
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Nameethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate
SMILESCCOC(=O)C(=C(CC)c1ccccc1)c1ccc(OCOC)c(F)c1
InChIInChI=1S/C21H23FO4/c1-4-17(15-9-7-6-8-10-15)20(21(23)25-5-2)16-11-12-19(18(22)13-16)26-14-24-3/h6-13H,4-5,14H2,1-3H3
InChIKeyZIPSEZWKFUYQJL-UHFFFAOYSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-bis[4-(methoxymethoxy)phenyl]pent-2-enoate
CID 91319717
ethyl 2-[4-(methoxymethoxy)phenyl]-3-(4-methylphenyl)pent-2-enoate
CID 91024037
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
(E)-2,3-bis[4-(methoxymethoxy)phenyl]pent-2-enoic acid
CID 68731850
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
1,1-diethoxybut-1-en-2-ylbenzene
CID 66973345
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate?
The IUPAC name of ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate (CID 90914839) is ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate is CCOC(=O)C(=C(CC)c1ccccc1)c1ccc(OCOC)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate?
The InChIKey is ZIPSEZWKFUYQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4/c1-4-17(15-9-7-6-8-10-15)20(21(23)25-5-2)16-11-12-19(18(22)13-16)26-14-24-3/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate?
ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate has a molecular weight of 358.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate is sourced from PubChem (CID 90914839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).