6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one

C25H29FO6 — CID 22404277

IUPAC6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1c(OCCO)cc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FO6/c1-15(2)21-14-22(31-11-10-27)25(30-3)24(16-4-6-17(26)7-5-16)20(21)9-8-19-12-18(28)13-23(29)32-19/h4-9,14-15,18-19,27-28H,10-13H2,1-3H3/b9-8+
InChIKeyMFVIJDDBBZJZHB-CMDGGOBGSA-N
MW444.50 g/mol
LogP4.08
Rot. Bonds8

About 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 22404277) has the molecular formula C25H29FO6 and a molecular weight of 444.50 g/mol. Its IUPAC name is 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID22404277
Molecular FormulaC25H29FO6
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1c(OCCO)cc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FO6/c1-15(2)21-14-22(31-11-10-27)25(30-3)24(16-4-6-17(26)7-5-16)20(21)9-8-19-12-18(28)13-23(29)32-19/h4-9,14-15,18-19,27-28H,10-13H2,1-3H3/b9-8+
InChIKeyMFVIJDDBBZJZHB-CMDGGOBGSA-N
XLogP4.08
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54555875
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404247
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14461255
2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 23352464
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 90942291
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one (CID 22404277) is 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one is COc1c(OCCO)cc(C(C)C)c(/C=C/C2CC(O)CC(=O)O2)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is MFVIJDDBBZJZHB-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H29FO6/c1-15(2)21-14-22(31-11-10-27)25(30-3)24(16-4-6-17(26)7-5-16)20(21)9-8-19-12-18(28)13-23(29)32-19/h4-9,14-15,18-19,27-28H,10-13H2,1-3H3/b9-8+.
What are the key properties of 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 444.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 22404277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).