ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C25H25FO6 — CID 54045546

IUPACethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C=CC(=O)OCC)cc(C(OC(C)=O)c2ccccc2F)c1
InChIInChI=1S/C25H25FO6/c1-4-30-23(28)12-10-18-14-19(11-13-24(29)31-5-2)16-20(15-18)25(32-17(3)27)21-8-6-7-9-22(21)26/h6-16,25H,4-5H2,1-3H3
InChIKeyLPIAGKAMNDHISA-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.63
Rot. Bonds9

About ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 54045546) has the molecular formula C25H25FO6 and a molecular weight of 440.47 g/mol. Its IUPAC name is ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID54045546
Molecular FormulaC25H25FO6
Molecular Weight440.47 g/mol
Exact Mass440.16
IUPAC Nameethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C=CC(=O)OCC)cc(C(OC(C)=O)c2ccccc2F)c1
InChIInChI=1S/C25H25FO6/c1-4-30-23(28)12-10-18-14-19(11-13-24(29)31-5-2)16-20(15-18)25(32-17(3)27)21-8-6-7-9-22(21)26/h6-16,25H,4-5H2,1-3H3
InChIKeyLPIAGKAMNDHISA-UHFFFAOYSA-N
XLogP4.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
CID 19962401
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 54045546) is ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C=CC(=O)OCC)cc(C(OC(C)=O)c2ccccc2F)c1.
What is the InChIKey of ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is LPIAGKAMNDHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO6/c1-4-30-23(28)12-10-18-14-19(11-13-24(29)31-5-2)16-20(15-18)25(32-17(3)27)21-8-6-7-9-22(21)26/h6-16,25H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 440.47 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54045546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).