[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C21H21FO5 — CID 7726891

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C21H21FO5/c1-14(2)27-19-10-8-15(12-20(19)25-3)9-11-21(24)26-13-18(23)16-6-4-5-7-17(16)22/h4-12,14H,13H2,1-3H3/b11-9+
InChIKeySBUZIYJITYIUGE-PKNBQFBNSA-N
MW372.39 g/mol
LogP4.06
Rot. Bonds8

About [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7726891) has the molecular formula C21H21FO5 and a molecular weight of 372.39 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7726891
Molecular FormulaC21H21FO5
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2F)ccc1OC(C)C
InChIInChI=1S/C21H21FO5/c1-14(2)27-19-10-8-15(12-20(19)25-3)9-11-21(24)26-13-18(23)16-6-4-5-7-17(16)22/h4-12,14H,13H2,1-3H3/b11-9+
InChIKeySBUZIYJITYIUGE-PKNBQFBNSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740298
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726256
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726363
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 46805567
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997303
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7726891) is [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2ccccc2F)ccc1OC(C)C.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is SBUZIYJITYIUGE-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H21FO5/c1-14(2)27-19-10-8-15(12-20(19)25-3)9-11-21(24)26-13-18(23)16-6-4-5-7-17(16)22/h4-12,14H,13H2,1-3H3/b11-9+.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 372.39 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7726891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).