1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate

C19H25FO6 — CID 122232686

IUPAC1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1CCC(=O)OC(COC)COC
InChIInChI=1S/C19H25FO6/c1-4-25-18(21)9-7-15-11-16(20)8-5-14(15)6-10-19(22)26-17(12-23-2)13-24-3/h5,7-9,11,17H,4,6,10,12-13H2,1-3H3/b9-7+
InChIKeyOHCOLJUYDBBOFP-VQHVLOKHSA-N
MW368.40 g/mol
LogP2.54
Rot. Bonds11

About 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate

1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate (PubChem CID 122232686) has the molecular formula C19H25FO6 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate.

Molecular Properties

Compound Name1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate
PubChem CID122232686
Molecular FormulaC19H25FO6
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1CCC(=O)OC(COC)COC
InChIInChI=1S/C19H25FO6/c1-4-25-18(21)9-7-15-11-16(20)8-5-14(15)6-10-19(22)26-17(12-23-2)13-24-3/h5,7-9,11,17H,4,6,10,12-13H2,1-3H3/b9-7+
InChIKeyOHCOLJUYDBBOFP-VQHVLOKHSA-N
XLogP2.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate?
The IUPAC name of 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate (CID 122232686) is 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate.
What is the SMILES notation for 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate?
The canonical SMILES for 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate is CCOC(=O)/C=C/c1cc(F)ccc1CCC(=O)OC(COC)COC.
What is the InChIKey of 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate?
The InChIKey is OHCOLJUYDBBOFP-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H25FO6/c1-4-25-18(21)9-7-15-11-16(20)8-5-14(15)6-10-19(22)26-17(12-23-2)13-24-3/h5,7-9,11,17H,4,6,10,12-13H2,1-3H3/b9-7+.
What are the key properties of 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate?
1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate has a molecular weight of 368.40 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate is sourced from PubChem (CID 122232686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).